/

• 2024

   

  PREPRINTS (not been certified by peer-review):

  Stefanie Kickinger, Anna Seiler, Daniela Digles, Gerhard F. Ecker; Proteochemometric modeling strengthens the role of Q299 for GABA transporter subtype selectivity (univie.ac.at);doi: doi.org/10.1101/2024.08.13.607728

   

  Jake F Watson, Victor Vargas-Barroso, Rebecca J Morse-Mora, Andrea Navas-Olive, Mojtaba R Tavakoli, Johann G Danzl, Matthias Tomschik, Karl Rössler, Peter Jonas; Human hippocampal CA3 uses specific functional connectivity rules for efficient associative memory. https://www.biorxiv.org/content/10.1101/2024.05.02.592169v1

  doi: doi.org/10.1101/2024.05.02.592169

   

  Michelle Gallei, Sven Truckenbrodt, Caroline Kreuzinger, Syamala Inumella, Vitali Vistunou, Christoph Sommer, Mojtaba R. Tavakoli, Nathalie Agudelo-Duenas, Jakob Vorlaufer, Wiebke Jahr, Marek Randuch, Alexander Johnson, Eva Benkova, Jiri Friml, Johann Georg Danzl; Super-resolution expansion microscopy in plant roots. doi: 10.1101/2024.02.21.581330; https://www.biorxiv.org/content/10.1101/2024.02.21.581330v1
  

   

   

  263) Zhang H., Xiao Y., Lemmerer M., Bottolato T., Maulide N.; Domino Conjugate Addition-1,4-Aryl Migration for the Synthesis of α,β-Difunctionalized Amides - PubMed (nih.gov) JACS Au. 2024 Jun 17;4(7):2456-2461. doi: 10.1021/jacsau.4c00378. eCollection 2024 Jul 22.

    

  262) Huang J, Osthushenrich T, MacNamara A, Mälarstig A, Brocchetti S, Bradberry S, Scarabottolo L, Ferrada E, Sosnin S, Digles D, Superti-Furga G, Ecker GF. ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction. RSC Adv. 2024 Apr 22;14(19):13083-13094. doi: 10.1039/d4ra00748d.

   

  261) Helmke P, Füzi B, Ecker GF. Bioactivity descriptors for in vivo toxicity prediction: now and the future. Expert Opin Drug Metab Toxicol. 2024 Apr 4:1-3. doi: 10.1080/17425255.2024.2334308

   

  260) Saridakis I, Riomet M, Belleza OJV, Coussanes G, Singer NK, Kastner N, Xiao Y, Smith E, Tona V, de la Torre A, Lopes EF, Sánchez-Murcia PA, González L, Sitte HH, Maulide N. PyrAtes: Modular Organic Salts with Large Stokes Shifts for Fluo-rescence Microscopy. Angew Chem Int Ed Engl. 2024 Apr 3:e202318127. doi: 10.1002/anie.202318127.

   

  259) Sajan SA, Gradisch R, Vogel FD, Coffey AJ, Salyakina D, Soler D, Jayakar P, Jayakar A, Bianconi SE, Cooper AH, Liu S, William N, Benkel-Herrenbrück I, Maiwald R, Heller C, Biskup S, Leiz S, Westphal DS, Wagner M, Clarke A, Stockner T, Ernst M, Kesari A, Krenn M. De novo variants in GABRA4 are associated with a neurological phenotype including developmental delay, behavioral abnormalities and epilepsy. Eur J Hum Genet. 2024 Apr 2. doi: 10.1038/s41431-024-01600-3.

   

  258) Müller V., Ernst M., Baykuchkarova A., Koniuszewski F., Bampali K., Seidel T., Scholze P.; Probes for the heterogeneity of muscimol binding sites in rat brain - PubMed (nih.gov), Front Pharmacol. 2024 Mar 14:15:1368527. doi: 10.3389/fphar.2024.1368527. eCollection 2024.

   

  257) Stary-Weinzinger A. In silico models of the macromolecular Na_V1.5-K_IR2.1 complex. Front Physiol. 2024 Feb 26;15:1362964. doi: 10.3389/fphys.2024.1362964. PMID: 38468705; PMCID: PMC10925717.

   

  256) Granulo N, Sosnin S, Digles D, Ecker G. The macrocycle inhibitor landscape of SLC-transporter. Mol Inform. 2024 Jan 30. doi: 10.1002/minf.202300287. PMID: 38288682.

   

  255) Gradisch R, Schlögl K, Lazzarin E, Niello M, Maier J, Mayer FP, Alves da Silva L, Skopec SMC, Blakely RD, Sitte HH, Mihovilovic MD, Stockner T. Ligand coupling mechanism of the human serotonin transporter differentiates substrates from inhibitors - PubMed (nih.gov). Nat Commun. 2024 Jan 10;15(1):417. doi: 10.1038/s41467-023-44637-6
• 2023

  254) Schmidt C, Deyett A, Ilmer T, Haendeler S, Torres Caballero A, Novatchkova M, Netzer MA, Ceci Ginistrelli L, Mancheno Juncosa E, Bhattacharya T, Mujadzic A, Pimpale L, Jahnel SM, Cirigliano M, Reumann D, Tavernini K, Papai N, Hering S, Hofbauer P, Mendjan S. Multi-chamber cardioids unravel human heart development and cardiac defects. Cell. 2023 Dec 7;186(25):5587-5605.e27. doi: 10.1016/j.cell.2023.10.030. Epub 2023 Nov 28. PMID: 38029745.

   

  253) Mayer FP, Niello M, Bulling S, Zhang YW, Li Y, Kudlacek O, Holy M, Kooti F, Sandtner W, Rudnick G, Schmid D, Sitte HH. Mephedrone induces partial release at human dopamine transporters but full release at human serotonin transporters. Neuropharmacology. 2023 Dec 1;240:109704. doi: 10.1016/j.neuropharm.2023.109704. PMID: 37703919.

   

  252) Singer NK, González L, Monari A. Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter. J Phys Chem Lett. 2023 Nov 9:10333-10339. doi: 10.1021/acs.jpclett.3c02655. PMID: 37944933.

   

  251) Mühlberger MM, Kopp S, Deyett AA, Pribyl M, Haslinger MJ, Siegel AM, Taus P, Guillén E, Torres-Caballero A, Baltov B, Netzer M., (....) Hering S., Wanzenboeck HD; Nanoimprinted Hierarchical Micro-/Nanostructured Substrates for the Growth of Cardiomyocyte Fibers. Nanomanufacturing. 2023; 3(4):416-433. doi.org/10.3390/nanomanufacturing3040026

   

  250) Smajić A, Grandits M, Ecker GF. Privacy-preserving techniques for decentralized and secure machine learning in drug discovery. Review. Drug Discov Today. 2023 Nov 5:103820. doi: 10.1016/j.drudis.2023.103820. PMID: 37935330. https://pubmed.ncbi.nlm.nih.gov/37935330/

   

   

  249) Draskovits M, Catorci D, Wimmer L, Rehman S, Siebert DCB, Ernst M, Schnürch M, Mihovilovic MD. Novel synthetic procedures for C2 substituted imidazoquinolines as ligands for the α/β-interface of the GABAA-receptor - PubMed (nih.gov) Monatsh Chem. 2023;154(12):1391-1404. doi: 10.1007/s00706-022-02988-8.

   

   

  248) Singer NK, Schlögl K, Zobel JP, Mihovilovic MD, González L.; Singlet and Triplet Pathways Determine the Thermal Z/E Isomerization of an Arylazopyrazole-Based Photoswitch. J Phys Chem Lett. 2023 Sep 29:8956-8961. doi: 10.1021/acs.jpclett.3c01785.

   

  247) Michalska JM, Lyudchik J, Velicky P, Štefaničková H, Watson JF, Cenameri A, Sommer C, Amberg N, Venturino A, Roessler K, Czech T, Höftberger R, Siegert S, Novarino G, Jonas P, Danzl JG. Imaging brain tissue architecture across millimeter to nanometer scales. Nat Biotechnol. 2023 Aug 31. doi: 10.1038/s41587-023-01911-8.  PMID: 37653226.

  Press release by ISTA: https://ist.ac.at/en/news/a-look-into-the-brains-architecture/

   

  246) Maksaev G, Bründl-Jirout M, Stary-Weinzinger A, Zangerl-Plessl EM, Lee SJ, Nichols CG. Subunit gating resulting from individual protonation events in Kir2 channels. Nat Commun. 2023 Jul 28;14(1):4538. doi: 10.1038/s41467-023-40058-7. PMID: 37507406; PMCID: PMC10382558.

  Press release University of Vienna: https://medienportal.univie.ac.at/en/media/recent-press-releases/detailansicht-en/artikel/new-study-sheds-light-on-the-gating-mechanism-of-ion-channels/

   

  245) Smajić A, Rami I, Sosnin S, Ecker GF. Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets. Chem Res Toxicol. 2023 Jul 13. doi: 10.1021/acs.chemrestox.3c00042.

   

  244) Velicky P, Miguel E, Michalska JM, Lyudchik J, Wei D, Lin Z, Watson JF, Troidl J, Beyer J, Ben-Simon Y, Sommer C, Jahr W, Cenameri A, Broichhagen J, Grant SGN, Jonas P, Novarino G, Pfister H, Bickel B, Danzl JG. Dense 4D nanoscale reconstruction of living brain tissue. Nat Methods. 2023 Jul 10. doi: 10.1038/s41592-023-01936-6. Epub ahead of print. PMID: 37429995.

   

  243) Filip Koniuszewski 1†, Florian D. Vogel 1†, Irena Dajić 2, Thomas Seidel 3, Markus Kunze 1, Matthäus Willeit 2 and Margot Ernst 1*; Navigating the complex landscape of benzodiazepine- and Z-drug diversity. insights from comprehensive FDA adverse event reporting system analysis and beyond; Front. Psychiatry, 23 June 2023 Sec. Addictive Disorders  Volume 14 - 2023 | https://doi.org/10.3389/fpsyt.2023.1188101

   

  242) Bampali K, Koniuszewski F, Vogel FD, Fabjan J, Andronis C, Lekka E, Virvillis V, Seidel T, Delaunois A, Royer L, Rolf MG, Giuliano C, Traebert M, Roussignol G, Fric-Bordat M, Mazelin-Winum L, Bryant SD, Langer T, Ernst M. GABA_A receptor-mediated seizure liabilities: a mixed-methods screening approach. Cell Biol Toxicol. 2023 Apr 24. doi: 10.1007/s10565-023-09803-y.

   

  241) Baltov B, Beyl S, Baburin I, Reinhardt J, Szkokan P, Garifulina A, Timin E, Kraushaar U, Potterat O, Hamburger M, Kügler P, Hering S. Assay for evaluation of proarrhythmic effects of herbal products: Case study with 12 Evodia preparations. Toxicol Rep. 2023 Apr 26;10:589-599. doi: 10.1016/j.toxrep.2023.04.014. PMID: 37213814; PMCID: PMC10196857.

   

  240) Vega Alanis BA, Wimmer L, Ernst M, Schnürch M, Mihovilovic MD. Novel pyrazolothienopyridinones as potential GABAA receptor modulators - PubMed (nih.gov). Monatsh Chem. 2023;154(12):1427-1439. doi: 10.1007/s00706-023-03063-6. Epub 2023 Apr 13.

   

   

  239) Füzi B, Mathai N, Kirchmair J, Ecker GF. Toxicity prediction using target, interactome, and pathway profiles as descriptors. Toxicol Lett. 2023 Apr 13:S0378-4274(23)00163-7. doi: 10.1016/j.toxlet.2023.04.005

  Link to group report

   

  238) Knaus LS, Basilico B., Malzl D., Gerykova Bujalkova M., Smogavec M., Schwarz LA, Gorkiewicz S., Amberg N., Pauler FM, Knittl-Frank C., Tassinari M., Maulide M., Rülicke T., Menche J., Hippenmeyer S., Novarino G. Large neutral amino acid levels tune perinatal neuronal excitability and survival: Cell Cell 186, 1–18 April 27, 2023  doi.org/10.1016/j.cell.2023.02.037

  Press release ISTA english: https://ist.ac.at/en/news/feed-them-or-lose-them/

   

  237) Faleschini T, Syafni N, Schulte HL, Garifulina A, Hering S, Espindola LS, Hamburger M. A neolignan from Connarus tuberosus as an allosteric GABAA receptor modulator at the neurosteroid binding site - PubMed (nih.gov) Biomed Pharmacother. 2023 Mar 10;161:114498. doi: 10.1016/j.biopha.2023.114498

   

  236) Reiner MM, Bachmair B, Tiefenbacher MX, Mai S, González L, Marquetand P, Dellago C. Nonadiabatic Forward Flux Sampling for Excited-State Rare Events - PubMed (nih.gov) J Chem Theory Comput. 2023 Mar 1. doi: 10.1021/acs.jctc.2c01088. 

   

  235) Zangerl-Plessl E-M, Wu W, Sanguinetti MC and Stary-Weinzinger A (2023), Frontiers | Binding of RPR260243 at the intracellular side of the hERG1 channel pore domain slows closure of the helix bundle crossing gate (frontiersin.org) Front. Mol. Biosci. 10:1137368. doi: 10.3389/fmolb.2023.1137368 

   

  234) Niello M, Sideromenos S, Gradisch R, O Shea R, Schwazer J, Maier J, Kastner N, Sandtner W, Jäntsch K, Lupica CR, Hoffman AF, Lubec G, Loland CJ, Stockner T, Pollak DD, Baumann MH, Sitte HH. Persistent binding at dopamine transporters determines sustained psychostimulant effects - PubMed (nih.gov) Proc Natl Acad Sci U S A. 2023 Feb 7;120(6):e2114204120. doi: 10.1073/pnas.2114204120

   

   233) Huang J, Ecker GF. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance - PubMed (nih.gov). 2023 Jan 4;28(2):495. doi: 10.3390/molecules28020495.

    
• 2022

  232) Heider J, Kilian J, Garifulina A, Hering S, Langer T, Seidel T. Apo2ph4: Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening - PubMed (nih.gov). J Chem Inf Model. 2023 Jan 9;63(1):101-110. doi: 10.1021/acs.jcim.2c00814. Epub 2022 Dec 16.

    

  231) Maskeri MA, Fernandes AJ, Di Mauro G, Maulide N, Houk KN. Taming Keteniminium Reactivity by Steering Reaction Pathways: Computational Predictions and Experimental Validations - PubMed (nih.gov)  J Am Chem Soc. 2022 Dec 16. doi: 10.1021/jacs.2c09146. 

   

  230) Mayer FP, Niello M, Cintulova D, Sideromenos S, Maier J, Li Y, Bulling S, Kudlacek O, Schicker K, Iwamoto H, Deng F, Wan J, Holy M, Katamish R, Sandtner W, Li Y, Pollak DD, Blakely RD, Mihovilovic MD, Baumann MH, Sitte HH. Serotonin-releasing agents with reduced off-target effects. Mol Psychiatry. 2022 Nov 9:1–11. doi: 10.1038/s41380-022-01843-w

   

  229) Philip Schmiedhofer, Florian Daniel Vogel, Filip Koniuszewski, Margot Ernst; Cys-loop receptors on cannabinoids: All high?; Front. Physiol., 09 November 2022 Sec. Membrane Physiology and Membrane Biophysics  https://doi.org/10.3389/fphys.2022.1044575

   

  228) JKhanppnavar B, Maier J, Herborg F, Gradisch R, Lazzarin E, Luethi D, Yang JW, Qi C, Holy M, Jäntsch K, Kudlacek O, Schicker K, Werge T, Gether U, Stockner T, Korkhov VM, Sitte HH. Structural basis of organic cation transporter-3 inhibition. Nat Commun. 2022 Nov 7;13(1):6714. doi: 10.1038/s41467-022-34284-8.

   

  227) Klose I, Di Mauro G, Kaldre D, Maulide N. Inverse hydride shuttle catalysis enables the stereoselective one-step synthesis of complex frameworks. Nat Chem. 2022 Oct 20. doi: 10.1038/s41557-022-00991-4.

   

  226) Smajić A, Grandits M, Ecker GF. Using Jupyter Notebooks for re-training machine learning models - PubMed (nih.gov). J Cheminform. 2022 Aug 13;14(1):54. doi: 10.1186/s13321-022-00635-2

   

  225) Garifulina A, Friesacher T, Stadler M, Zangerl-Plessl EM, Ernst M, Stary-Weinzinger A, Willam A, Hering S.; β subunits of GABA A receptors form proton-gated chloride channels: Insights into the molecular basis - PubMed (nih.gov) Commun Biol. 2022 Aug 3;5(1):784. doi: 10.1038/s42003-022-03720-2. PMID: 35922471. Press release UniVie: Bisher unbekannte Funktion eines altbekannten Rezeptors entdeckt (univie.ac.at)

   

  224) Füzi B, Malik-Sheriff RS, Manners EJ, Hermjakob H, Ecker GF. KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study - PubMed (nih.gov) J Cheminform. 2022 Jun 13;14(1):37. doi: 10.1186/s13321-022-00615-6.

   

  223) Westermayr J, Gastegger M, Vörös D, Panzenboeck L, Joerg F, González L, Marquetand P.; Deep learning study of tyrosine reveals that roaming can lead to photodamage - PubMed (nih.gov) Nat Chem. 2022 Jun 2. doi: 10.1038/s41557-022-00950-z. Online ahead of print.

   

  222) Koniuszewski F, Vogel FD, Bampali K, Fabjan J, Seidel T, Scholze P, Schmiedhofer PB, Langer T, Ernst M.; Frontiers | Molecular Mingling: Multimodal Predictions of Ligand Promiscuity in Pentameric Ligand-Gated Ion Channels | Molecular Biosciences (frontiersin.org)   Front. Mol. Biosci., 09 May 2022 | https://doi.org/10.3389/fmolb.2022.860246

   

  221)  Syafni N, Faleschini MT, Garifulina A, Danton O, Gupta MP, Hering S, Hamburger M. Clerodane Diterpenes from Casearia corymbosa as Allosteric GABA_A Receptor Modulators.  J Nat Prod. 2022 Apr 27. doi: 10.1021/acs.jnatprod.1c00840. Online ahead of print. PMID: 35475609 Review.

   

  220) Nadja K. Singer, Pedro A. Sánchez-Murcia, Margot Ernst, Leticia González; Unravelling the Turn‐on Fluorescence Mechanism of a Fluorescein‐Based Probe in GABAA Receptors - Singer - - Angewandte Chemie International Edition - Wiley Online Library; accepted 28.04.2022, doi.org/10.1002/anie.202205198

   

  219)  Theres Friesacher, Haritha P. Reddy, Harald Bernsteiner, J. Carlo Combista, Boris Shalomov, Amal K. Bera, Eva-Maria Zangerl-Plessl, Nathan Dascal, Anna Weinzinger; A selectivity filter mutation provides insights into gating regulation of a K+ channel | Communications Biology (nature.com), Commun Biol 5, 345 (2022). doi.org/10.1038/s42003-022-03303-1

   

  218) Villa CE, Cheroni C, Dotter CP, López-Tóbon A, Oliveira B, Sacco R, Yahya AÇ, Morandell J, Gabriele M, Tavakoli MR, Lyudchik J, Sommer C, Gabitto M, Danzl JG, Testa G, Novarino G.  CHD8 haploinsufficiency links autism to transient alterations in excitatory and inhibitory trajectories - PubMed (nih.gov)   Cell Rep. 2022 Apr 5;39(1):110615. doi: 10.1016/j.celrep.2022.110615.

   

  217) Dyachenko IA, Palikova YA, Palikov VA, Korolkova YV, Kazakov VA, Egorova NS, Garifulina AI, Utkin YN, Tsetlin VI, Kryukova EV. α-Conotoxin RgIA and oligoarginine R8 in the mice model alleviate long-term oxaliplatin induced neuropathy - PubMed (nih.gov) Biochimie. 2022 Mar;194:127-136. doi: 10.1016/j.biochi.2021.12.013. Epub 2022 Jan 1.

   

  216) Vogel FD, Krenn M, Westphal DS, Graf E, Wagner M, Leiz S, Koniuszewski F, Augé-Stock M, Kramer G, Scholze P, Ernst M. A de novo missense variant in GABRA4 alters receptor function in an epileptic and neurodevelopmental phenotype - PubMed (nih.gov); Epilepsia. 2022 Feb 12. doi: 10.1111/epi.17188. 

   

  215) Ralph Gradisch, Dániel Szöllösi, Marco Niello, Erika Lazzarin, Harald H. Sitte, Thomas Stockner; Occlusion of the human serotonin transporter is mediated by serotonin-induced conformational changes in the bundle domain.  J Biol Chem. 2022 Jan 20;101613.doi: 10.1016/j.jbc.2022.101613.

   

  214) M.J.C. Houtman†, Theres Friesacher†, Xingyu Chen, Eva-Maria Zangerl-Plessl, M.A.G. Van der Heyden, Anna Stary-Weinzinger; Frontiers | Development of IKATP Ion Channel Blockers Targeting Sulfonylurea Resistant Mutant KIR6.2 Based Channels for Treating DEND Syndrome | Pharmacology (frontiersin.org); Front. Pharmacol., 14 January 2022 | https://doi.org/10.3389/fphar.2021.814066

   

  213) Konstantina Bampali, F Koniuszewski, L.L. Silva, S. Rehman, Florian D. Vogel, T. Seidel, P. Scholze, F. Zirpel, A. Garon, Thierry Langer, M. Willeit, Margot Ernst; Tricyclic antipsychotics and antidepressants can inhibit α5-containing GABA A receptors by two distinct mechanisms - PubMed (nih.gov) Br J Pharmacol. 2022 Jan 27. doi: 10.1111/bph.15807. 

   

  212) Rodrigues D, Coyle L, Füzi B, Ferreira S, Jo H, Herpers B, Chung SW, Fisher C, Kleinjans JCS, Jennen D, de Kok TM. Unravelling Mechanisms of Doxorubicin-Induced Toxicity in 3D Human Intestinal Organoids - PubMed (nih.gov) Int J Mol Sci. 2022 Jan 24;23(3):1286. doi: 10.3390/ijms23031286.

   

   

   
• 2021

  211) Thomas Linder, Eleni Papaplioura, Diyana Ogurlu, Sophie Geyrhofer, Scarlet Hummelbrunner, Daniel Schachner, Atanas G. Atanasov, Marko D. Mihovilovic, Verena M. Dirsch, Michael Schnürch;  Investigation of Leoligin Derivatives as NF-κB Inhibitory Agents; Biomedicines 2021, Dec 28; 10(1):62. doi: 10.3390/biomedicines10010062.

   

  210) Angenoorth TJF, Stankovic S, Niello M, Holy M, Brandt SD, Sitte HH, Maier J.; IInteraction Profiles of Central Nervous System Active Drugs at Human Organic Cation Transporters 1-3 and Human Plasma Membrane Monoamine Transporter - PubMed (nih.gov). Int J Mol Sci. 2021 Nov 30;22(23):12995. doi: 10.3390/ijms222312995. 

   

  209) Vasic V, Jones MSO, Haslinger D, Knaus LS, Schmeisser MJ, Novarino G, Chiocchetti AG. Translating the Role of mTOR- and RAS-Associated Signalopathies in Autism Spectrum Disorder: Models, Mechanisms and Treatment - PubMed (nih.gov) Review. Genes (Basel). 2021 Oct 30;12(11):1746. doi: 10.3390/genes12111746.

   

  208) Füzi B, Gurinova J, Hermjakob H, Ecker GF, Sheriff R. Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs - PubMed (nih.gov) Front Pharmacol. 2021 Oct 14;12:708296. doi: 10.3389/fphar.2021.708296. eCollection 2021. 

   

  207) Kickinger Stefanie, Lie Maria E. K., Suemasa Akihiro, Al-Khawaja Anas, Fujiwara Koichi, Watanabe Mizuki, Wilhelmsen Kristine S., Falk-Petersen Christina B., Frølund Bente, Shuto Satoshi, Ecker Gerhard F., Wellendorph Petrine; Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1. Front. Chem., 14 September 2021 | https://doi.org/10.3389/fchem.2021.736457

   

  206) Michael Bründl, Sarala Pellikan, Anna Stary-Weinzinger Frontiers | Simulating PIP2-Induced Gating Transitions in Kir6.2 Channels | Molecular Biosciences (frontiersin.org) Front. Mol. Biosci., 10 August 2021 | https://doi.org/10.3389/fmolb.2021.711975

   

  205) Dvorak V, Wiedmer T, Ingles-Prieto A, Altermatt P, Batoulis H, Bärenz F, Bender E, Digles D, Dürrenberger F, Heitman LH, IJzerman AP, Kell DB, Kickinger S, Körzö D, Leippe P, Licher T, Manolova V, Rizzetto R, Sassone F, Scarabottolo L, Schlessinger A, Schneider V, Sijben HJ, Steck AL, Sundström H, Tremolada S, Wilhelm M, Wright Muelas M, Zindel D, Steppan CM, Superti-Furga G; An Overview of Cell-Based Assay Platforms for the Solute Carrier Family of Transporters - PMC (nih.gov) Front Pharmacol. 2021 Aug 10;12:722889. doi: 10.3389/fphar.2021.722889.

   

  204) Schwendenwein, D.; Ressmann, A.K.; Entner, M.; Savic, V.; Winkler, M.; Rudroff, F. Chemo-Enzymatic Cascade for the Generation of Fragrance Aldehydes. Catalysts 2021, 11, 932. doi.org/10.3390/catal11080932

   

  203) Dietler J, Schubert R, Krafft TGA, Meiler S, Kainrath S, Richter F, Schweimer K, Weyand M, Janovjak H, Möglich A. A Light-Oxygen-Voltage Receptor Integrates Light and Temperature - PubMed (nih.gov)  J Mol Biol. 2021 Jul 23;433(15):167107. doi: 10.1016/j.jmb.2021.167107. Epub 2021 Jun 17. PMID: 34146595

   

  202) Spieß P, Berger M, Kaiser D, Maulide N. Direct Synthesis of Enamides via Electrophilic Activation of Amides - PubMed (nih.gov) J Am Chem Soc. 2021 Jul 21;143(28):10524-10529. doi: 10.1021/jacs.1c04363. Epub 2021 Jul 7.

   

  201) Bhat S^#, Niello M^#, Schicker K, Pifl C, Sitte HH, Freissmuth M, Sandtner W.; Handling of intracellular K⁺ determines voltage dependence of plasmalemmal monoamine transporter function.
  Elife . 2021 Jun 1;10:e67996. doi: 10.7554/eLife.67996. pubmed.ncbi.nlm.nih.gov/34061030/

   

  200) Morandell J, Schwarz LA, Basilico B, Tasciyan S, Dimchev G, Nicolas A, Sommer C, Kreuzinger C, Dotter CP, Knaus LS, Dobler Z, Cacci E, Schur FKM, Danzl JG, Novarino G.; Cul3 regulates cytoskeleton protein homeostasis and cell migration during a critical window of brain development - PubMed (nih.gov).Nat Commun. 2021 May 24;12(1):3058. doi: 10.1038/s41467-021-23123-x.

  IST press release: IST Austria | Defective Gene Slows Down Brain Cells

  199) Saha Kusumika, Yang Jae-Won, Hofmaier Tina, Venkatesan SanthoshKannan, Steinkellner Thomas, Kudlacek Oliver, Sucic Sonja, Freissmuth Michael, Sitte Harald H.; Frontiers | Constitutive Endocytosis of the Neuronal Glutamate Transporter Excitatory Amino Acid Transporter-3 Requires ARFGAP1 | Physiology (frontiersin.org)  Front. Physiol., 10 May 2021 | https://doi.org/10.3389/fphys.2021.671034

   

  198) Ingles-Prieto A, Furthmann N, Crossman SH, Tichy AM, Hoyer N, Petersen M, Zheden V, Biebl J, Reichhart E, Gyoergy A, Siekhaus DE, Soba P, Winklhofer KF, Janovjak H. Optogenetic delivery of trophic signals in a genetic model of Parkinson's disease - PubMed (nih.gov) PLoS Genet. 2021 Apr 15;17(4):e1009479. doi: 10.1371/journal.pgen.1009479. eCollection 2021 Apr. PMID: 33857132

   

   

  197) Maier J, Rauter L, Rudin D, Niello M, Holy M, Schmid D, Wilson J, Blough BE, Gannon BM, Murnane KS, Sitte HH. α-PPP and its derivatives are selective partial releasers at the human norepinephrine transporter A pharmacological characterization of interactions between pyrrolidinopropiophenones and high and low affinity monoamine transporters - PubMed (nih.gov)  Neuropharmacology. 2021 Apr 14:108570. doi: 10.1016/j.neuropharm.2021.108570.

   

  196) Niello Marco, Cintulová Daniela, Raithmayr Philip, Holy Marion, Jäntsch Kathrin, Colas Claire, Ecker Gerhard F., Sitte Harald H., Mihovilovic Marko D.; Effects of Hydroxylated Mephedrone Metabolites on Monoamine Transporter Activity in vitro. Front. Pharmacol., 09 April 2021 | https://doi.org/10.3389/fphar.2021.654061

   

  195) González-Cardenete MA, Rivas F, Basset R, Stadler M, Hering S, Padrón JM, Zaragozá RJ, Dea-Ayuela MA; Biological Profiling of Semisynthetic C19-Functionalized Ferruginol and Sugiol Analogues - PubMed (nih.gov) Antibiotics (Basel). 2021 Feb 12;10(2):184. doi: 10.3390/antibiotics10020184. PMID: 33673350; PMCID: PMC7918733.

   

  194) L. Duart-Castells, N.Nadal-Gratacós, M. Muralter, B. Puster, X. Berzosa, R. Estrada-Tejedor, M. Niello, S. Bhat, D. Pubill, J. Camarasa, H.H.Sitte, E. Escubedo, R. López-Arnau; Role of amino terminal substitutions in the pharmacological, rewarding and psychostimulant profiles of novel synthetic cathinones - PubMed (nih.gov)  Neuropharmacology. 2021 Jan 30;186:108475. doi: 10.1016/j.neuropharm.2021.108475 

   

   
• 2020

  193) V. Savic, F. Eder, C. Göb, MD Mihovilovic, C. Stanetty, B. Stöger; The role of hydrogen bonding in the incommensurate modulation of myo-inositol camphor ketal; Acta Cryst. B77, 83-92; DOI:10.1107/S2052520620015929; https://scripts.iucr.org/cgi-bin/paper?S2052520620015929

   

  192) Xenia Simeone, Filip Koniuszewski, Markus Muellegger, Andreas Smetka, Friederike Steudle, Roshan Puthenkalam, Margot Ernst and Petra Scholze; A Benzodiazepine Ligand with Improved GABAA Receptor α5-Subunit Selectivity Driven by Interactions with Loop C. Mol Pharmacol. 2021 Jan;99(1):39-48. doi: 10.1124/molpharm.120.000067. Epub 2020 Dec 2.

   

  191) Julia Westermayr, Philipp Marquetand; Machine Learning for Electronically Excited States of Molecules - PubMed (nih.gov); Chem Rev. 2020 Nov 19. doi: 10.1021/acs.chemrev.0c00749. PMID: 33211478. 

   

  190) T. Stockner, R. Gradisch, L. Schmitt; The role of the degenerate nucleotide binding site in type I ABC exporters - PubMed (nih.gov). Review. FEBS Lett., 2020 Nov 12, doi:10.1002/1873‐3468.13997. 

   

  189) Vincent Porte, Giovanni DiMauro, Manuel Schupp, Daniel Kaiser, Nuno Maulide; Chemoselective Alpha-Deuteration of Amides Via Retro-ene Reaction. Chemistry. 2020 Oct 9. doi: 10.1002/chem.202004103. https://pubmed.ncbi.nlm.nih.gov/33035360/ 

   

  188) Adriano Bauer, Giovanni Di Mauro, Jing Li, Nuno Maulide.  An α-Cyclopropanation of Carbonyl Derivatives by Oxidative Umpolung. Angew. Chem Int Ed engl. 2020 Aug 17.  doi: 10.1002/anie.202007439. https://pubmed.ncbi.nlm.nih.gov/32808419/ 

   

  187) Kumaresan Jayaraman, Anand K Das, Dino Luethi, Daniel Szöllösi, Gerhard J. Schütz, Marteen Ea Reith, Harald Sitte, Thomas Stockner. SLC6 transporter oligomerization. (review) J Neurochem. 2020 Aug 7. doi: 10.1111/jnc.15145.https://pubmed.ncbi.nlm.nih.gov/32767560/

   

  186) Stefanie Kickinger, Anas Al-Khawaja, Anne Staehr Haugaard, Maria E K Lie, Francesco Bavo, Rebekka Löffler, Maria Damgaard, Gerhard F. Ecker, Bente Frolund, Petrine Wellendorph. Exploring the molecular determinants for subtype-selectivity of 2-amino-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid analogs as betaine/GABA transporter 1 (BGT1) substrate-inhibitors. Sci Rep 2020 Aug 3;10(1):12992. doi: 10.1038/s41598-020-69908-w.  https://pubmed.ncbi.nlm.nih.gov/32747622/

   

  185) Stephanie Kainrath, Harald Janovjak. Design and Application of Light-Regulated Receptor Tyrosine Kinases. Methods Mol Biol (Book)  2020;2173:233-246. doi: 10.1007/978-1-0716-0755-8_16.https://pubmed.ncbi.nlm.nih.gov/32651922/ 

   

  184) Christian Knittl-Frank: A Concise Semisynthesis of Hederagonic Acid: C-H Activation in Natural Product Synthesis; Book, Berlin Springer Fachmedien Wiesbaden Springer Jun 2020, 2020, ISBN: 9783658300104; https://www.springer.com/de/book/9783658300104#otherversion=9783658300111 

   

  183) Basilico B., Morandell J., Novarino G.; Molecular mechanisms for targeted ASD treatments. Current Opinion in Genetics & Development 65:126-137; Jul 2020, DOI: 10.1016/j.gde.2020.06.004; https://www.sciencedirect.com/science/article/pii/S0959437X20301040

   

  182) Hemmerich J., Ecker GF; In silico toxicology: From structure-activity relationships towards deep learning and adverse outcome pathways. 11.06.20320, Mach. Learn.: Sci. Technol. in press doi.org/10.1088/2632-2153/ab9c3e. https://onlinelibrary.wiley.com/doi/full/10.1002/wcms.1475

   

  181) Westermayr J., Marquetand P.; Machine learning and excited-state molecular dynamics.  06/2020; Mach. Learn.: Sci. Technol. in press doi.org/10.1088/2632-2153/ab9c3e. https://iopscience.iop.org/article/10.1088/2632-2153/ab9c3e 

   

  180) Niello M., Gradisch R., Loland CJ, Stockner T., Sitte HH.; Allosteric Modulation of Neurotransmitter Transporters as a Therapeutic Strategy, COVER IMAGE, Trends in Pharmacological Sciences, Month 2020, May 26, doi.org/10.1016/j.tips.2020.04.006; http://www.sciencedirect.com/science/article/pii/S0165614720300924 

   

  179) Todt H., Dorninger F., Rothauer PJ, Fischer CM, Schranz M., Bruegger B., Lüchtenborg C, Ebner J., Hilber KH, Koenig X., Erdem FA, Gawali VS, Berger J.; Oral Bathyl Alcohol Supplementation Rescues Decreased Cardiac Conduction in Ether Phospholipid-Deficient Mice. J Inherit Metab Dis. 2022, May 22. Doi 10.1002/jimd.12264. https://pubmed.ncbi.nlm.nih.gov/32441337/ 

   

  178) Chen X., Bründl M., Friesacher T., Stary-Weinzinger A.; Computational Insights Into Voltage Dependence of Polyamine Block in a Strong Inwardly Rectifying K⁺ Channel. Front. Pharmacol. 15.05.2020; 11:721. doi:10.3389/fphar.2020.00721,  https://www.frontiersin.org/articles/10.3389/fphar.2020.00721/full 

   

  177) Berger M., Knittl-Frank C., Bauer S., Winter G., Maulide N.; Application of Relay C-H Oxidation Logic to Polyhydrosxylated Oleanane Triterpenoids.  Chem; Published:May 05, 2020 DOI:https://doi.org/10.1016/j.chempr.2020.04.007, Link

   

  176) Westermayr J., Faber F., Steen Christensen A., Von Lilienfeld A., Marquetand P.; Neural networks and kernel ridge regression for excited states dynamics of CH₂NH₂⁺: from single-state to multi-state representations and multi-property machine learning models. 2020 Mach. Learn.: Sci. Technol. in press doi.org/10.1088/2632-2153/ab88d0  https://iopscience.iop.org/article/10.1088/2632-2153/ab88d0 

   

  175) Westermayr J., Gastegger M., Marquetand P.; Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state Dynamics. J Phys Chem Lett. 2020;10.1021/acs.jpclett.0c00527. doi:10.1021/acs.jpclett.0c00527; https://pubmed.ncbi.nlm.nih.gov/32311258 

   

  174) Superti-Furga G, Lackner D, Wiedmer T, .. Barbara Fuezi, Gerhard F. Ecker,... et al. The RESOLUTE consortium: unlocking SLC transporters for drug discovery, 2020 Apr 7]. Nat Rev Drug Discov. 2020;10.1038/d41573-020-00056-6. doi:10.1038/d41573-020-00056-6 https://pubmed.ncbi.nlm.nih.gov/32265506/ 

   

  173) Lie MEK., Kickinger S., Skovgaard-Petersen J., Ecker GF, Clausen RP, Schousboe A., White H Steve, Wellendorph P.; Pharmacological Characterization of a Betaine/GABA Transporter 1 (BGT1) Inhibitor Displaying an Unusual Biphasic Inhibition Profile and Anti-seizure Effects [published online ahead of print, 2020 Apr 4]. Neurochem Res. 2020;10.1007/s11064-020-03017-y. doi:10.1007/s11064-020-03017-y https://pubmed.ncbi.nlm.nih.gov/32248400/ 

   

  172) Maulide N., Knittl-Frank C., Saridakis I., Stephens T., Gomes R., Neuhaus J., Misale A., Oost R., Oppedisano A.; Gold-catalyzed Cycloisomerization of Sulfur Ylides to Dihydrobenzothiepines. Chemistry, 2020 Mar 29., doi: 10.1002/chem.202000622. https://pubmed.ncbi.nlm.nih.gov/32227380/ 

   

  171)  Girardi E., César-Razquin A., Lindinger S., Papakostas K, Konecka J., Hemmerich J., Kickinger S., Kartnig F., Gürtl B., Klavins K., Sedlyarov V., Ingles-Prieto A., Fiume G., Koren A., Lardeau CH, Kumaran-Kandasamy R., Kubicek S., Ecker GF, Superti-Furga G.; A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs [published online ahead of print, 2020 Mar 9]. Nat Chem Biol. 2020;10.1038/s41589-020-0483-3. doi:10.1038/s41589-020-0483. https://pubmed.ncbi.nlm.nih.gov/32152546 

   

  170) Hemmerich J, Troger F, Füzi B, Ecker GF. Using machine learning methods and structural alerts for prediction of mitochondrial toxicity; 2020 Feb 28]. Mol Inform. 2020;10.1002/minf.202000005. doi:10.1002/minf.202000005. https://pubmed.ncbi.nlm.nih.gov/32108997

   

  169) Vega Alanis BA, Iorio MT, Silva LL, Bampali K., Margot E., Schnürch M., Mihovilovic MD; Allosteric GABA_A Receptor Modulators - A review of the most recent Heterocyclic Chemotypes and their synthetic accessibility. Molecules. 2020;25(4):E999. Published 2020 Feb 24. doi:10.3390/molecules25040999.https://pubmed.ncbi.nlm.nih.gov/32102309

   

  168) Steudle F, Rehman S, Bampali K, Simeone X, Rona Z, Hauser E, Schmidt WM, Scholze P, Ernst M.; A novel de novo variant of GABRA1 causes increased sensitivity for GABA in vitro.  Sci Rep. 2020 Feb 11;10(1):2379. doi: 10.1038/s41598-020-59323-6. https://www.ncbi.nlm.nih.gov/pubmed/32047208

   

  167) Asilar E., Hemmerich J., Ecker GF; Image Based Liver Toxicity Prediction. J Chem Inf Model. 2020 Feb 7. doi: 10.1021/acs.jcim.9b00713. https://www.ncbi.nlm.nih.gov/pubmed/31978306

   

  166) Linder T., Geyrhofer S., Papaplioura E., Wang L., Atanasov AG, Stuppner H., Dirsch VM, Schnürch M., Mihovilovic MD; Design and synthesis of a compound library exploiting 5-Methoxyleoligin as potential cholesterol efflux promoter.   Molecules. 2020 Feb 4;25(3). pii: E662. doi: 10.3390/molecules25030662. https://www.ncbi.nlm.nih.gov/pubmed/32033108

   

  165) Cseke A, Schwarz T, Jain S, Decker S, Vogl K, Urban E, Ecker GF; Propafenone analogue with additional H-bond acceptor group shows increased inhibitory activity on P-glycoprotein. Arch Pharm (Weinheim). 2020 Jan 9:e1900269. doi: 10.1002/ardp.201900269   https://www.ncbi.nlm.nih.gov/pubmed/31917466

   

  164) Iorio MT, Vogel FD, Koniuszewski F., Scholze P., Rehman S., Simeone X., Schnürch M., Mihovilovic MD, Ernst M.; GABA_A Receptor ligands often interact with binding sites in the transmembrane domain and in the extracellular domain - Can the promiscuity code be cracked? Int J Mol Sci. 2020 Jan 3;21(1). pii: E334. doi: 10.3390/ijms21010334. https://www.ncbi.nlm.nih.gov/pubmed/31947863
• 2019

   

  163) Zangerl-Plessl EM, Berger M, Drescher M, Chen Y, Wu W, Maulide N, Sanguinetti M, Stary-Weinzinger A.; Towards a structural view of hERG activation by the small molecule activator ICA-105574.  J Chem Inf Model. 2019 Dec 26. doi: 10.1021/acs.jcim.9b00737, https://www.ncbi.nlm.nih.gov/pubmed/31877041

   

  162) Khan JA, Sohail A, Jayaraman K, Szöllősi D, Sandtner W, Sitte HH, Stockner T.; The Amino Terminus of LeuT Changes Conformation in an Environment Sensitive Manner.  Neurochem Res. 2019 Dec 19. doi: 10.1007/s11064-019-02928-9. https://www.ncbi.nlm.nih.gov/pubmed/31858375

   

  161) Zangerl-Plessl EM, Lee SJ, Maskaev G., Bernsteiner H., Ren F., Yuan P., Stary-Weinzinger A., Nichols CG. Atomistic basis of opening and conduction in mammalian inward rectifier potassium (Kir2.2) channels.  J Gen Physiol. 2019 Nov 19. pii: jgp.201912422. doi: 10.1085/jgp.201912422 https://www.ncbi.nlm.nih.gov/pubmed/31744859

   

  160) Pons, A. , Michalland, J. , Zawodny, W. , Chen, Y. , Tona, V. and Maulide, N., Vinyl Cation Stabilization by Silicon Enables a Formal Metal‐Free α‐Arylation of Alkyl Ketones. Angew Chem Int Ed Engl. 2019 Nov 25;58(48):17303-17306. doi: 10.1002/anie.201909381. Epub 2019 Oct 22. https://www.ncbi.nlm.nih.gov/pubmed/31638738
  

   

  159) Westermayr J, Gastegger M, Menger MFSJ, Mai S, González L, Marquetand P.; Machine learning enables long time scale molecular photodynamics simulations. Chem Sci.;10(35):8100-8107. doi: 10.1039/c9sc01742a. eCollection 2019 Sep 21. https://www.ncbi.nlm.nih.gov/pubmed/31857878

   

  158) Bernsteiner H., Zangerl-Plessl EM, Chen X., Stary-Weinzinger A.; Conduction through a narrow inward-rectifier K⁺ channel pore. J Gen Physiol. 2019 Sep 11. pii: jgp.201912359. doi: 10.1085/jgp.201912359.   http://jgp.rupress.org/content/early/2019/09/10/jgp.201912359.full

  JGP research news article: http://jgp.rupress.org/content/early/2019/09/11/jgp.201912479

   

  157) Chen Y, Coussanes G, Souris C, Aillard P, Kaldre D, Runggatscher K, Kubicek S, Di Mauro G, Maryasin B, Maulide N.; A Domino 10-Step Total Synthesis of FR242921 and its Analogues, Complex Macrocyclic Immunosuprpressants. J Am Chem Soc. 2019 Aug 22. doi: 10.1021/jacs.9b07185.   https://pubs.acs.org/doi/10.1021/jacs.9b07185

   

  156) Li J, Bauer A, Di Mauro G, Maulide N.  α-Arylation of Carbonyl Compounds through Oxidative C-C Bond Activation. Angew Chem Int Ed Engl. 2019 Jul 15;58(29):9816-9819. doi: 10.1002/anie.201904899.  https://www.ncbi.nlm.nih.gov/pubmed/31112360

   

  155) Iorio MT, Rehman S, Bampali K, Stoeger B, Schnürch M, Ernst M, Mihovilovic MD.Variations on a scaffold - Novel GABA_A receptor modulators.  Eur J Med Chem. 2019 Jul 5;180:340-349. doi: 10.1016/j.ejmech.2019.07.008.  https://www.ncbi.nlm.nih.gov/pubmed/31325782

   

  154) Hellsberg E, Ecker GF, Stary-Weinzinger A, Forrest LR. A structural model of the human serotonin transporter in an outward-occluded state.  PLoS One. 2019 Jun 28;14(6):e0217377. doi: 10.1371/journal.pone.0217377. eCollection 2019. https://www.ncbi.nlm.nih.gov/pubmed/31251747

   

  153) Simeone X, Iorio MT, Siebert DCB, Rehman S., Schnürch M., Mihovilovic MD, Ernst M. Defined concatenated α6α1β3γ2 GABA_A receptor constructs reveal dual action of pyrazoloquinolinone allosteric modulators. Bioorg Med Chem. 2019 Jun 5. pii: S0968-0896(18)32135-7. doi: 10.1016/j.bmc.2019.06.006.  https://www.ncbi.nlm.nih.gov/pubmed/31186146

   

  152) Chen X., Garon A., Wieder M., Houtman MJC, Zangerl-Plessl EM, Langer T., van der Heyden MAG, Stary-Weinzinger A. Computational Identification of Novel Kir6 Channel Inhibitors. Front Pharmacol. 2019 May 24;10:549. doi: 10.3389/fphar.2019.00549. eCollection 2019. https://www.ncbi.nlm.nih.gov/pubmed/31178728

   

  151) Houtman MJC, Chen X., Qile M., Duran K., van Haaften G., Stary-Weinzinger A., van der Heyden MAG.Glibenclamide and HMR1098 normalize Cantú syndrome-associated gain-of-function currents. J Cell Mol Med. 2019 May 22. doi: 10.1111/jcmm.14329.  https://www.ncbi.nlm.nih.gov/pubmed/31119887

   

  150) Kickinger S, Hellsberg E, Frølund B, Schousboe A, Ecker GF, Wellendorph P. Structural and molecular aspects of betaine-GABA transporter 1 (BGT1) and its relation to brain function. Neuropharmacology. 2019 May 18. pii: S0028-3908(19)30170-4. doi: 10.1016/j.neuropharm.2019.05.021  https://www.ncbi.nlm.nih.gov/pubmed/31108110

   

  149) Niello M, Cintulova D, Hellsberg E, Jäntsch K, Holy M, Ayatollahi LH, Cozzi NV, Freissmuth M, Sandtner W, Ecker GF, Mihovilovic MD, Sitte HH. para-Trifluoromethyl-methcathinone is an allosteric modulator of the serotonin transporter.  Neuropharmacology.2019 Apr 24. pii: S0028-3908(19)30137-6. doi: 10.1016/j.neuropharm.2019.04.021.   https://www.ncbi.nlm.nih.gov/pubmed/31028773

   

  148) Jain S., Ecker GF; In Silico Approaches to Predict Drug-Transporter Interaction Profiles: Data Mining, Model Generation, and Link to Cholestasis. Methods Mol Biol.2019;1981:383-396. doi: 10.1007/978-1-4939-9420-5_26. https://www.ncbi.nlm.nih.gov/pubmed/31016669

   

  147) Hamulić D, Stadler M, Hering S, Padrón JM, Bassett R, Rivas F, Loza-Mejía MA, Dea-Ayuela MA, González-Cardenete MA. Synthesis and Biological Studies of (+)-Liquiditerpenoic Acid A (Abietopinoic Acid) and Representative Analogues: SAR Studies.  J Nat Prod. 2019 Mar 6. doi: 10.1021/acs.jnatprod.8b00884,  https://www.ncbi.nlm.nih.gov/pubmed/30610839 https://www.ncbi.nlm.nih.gov/pubmed/30840453

   

  146) McKenzie C, Spanova M, Johnson A, Kainrath S, Zheden V, Sitte HH, Janovjak H. Isolation of synaptic vesicles from genetically engineered cultured neurons. J Neurosci Methods. 2019 Jan 15;312:114-121. doi: 10.1016/j.jneumeth.2018.11.018.   https://www.ncbi.nlm.nih.gov/pubmed/30496761

   

  145) Fraser-Spears R, Krause-Heuer AM, Basiouny M, Mayer FP, Manishimwe R, Wyatt NA, Dobrowolski JC, Roberts MP, Greguric I, Kumar N, Koek W, Sitte HH, Callaghan PD, Fraser BH, Daws LC. Comparative analysis of novel decynium-22 analogs to inhibit transport by the low-affinity, high-capacity monoamine transporters, organic cation transporters 2 and 3, and plasma membrane monoamine transporter.  Eur J Pharmacol. 2019 Jan 5;842:351-364. doi: 10.1016/j.ejphar.2018.10.028.

   

  144) Mayer FP, Cintulova D., Pittrich DA, Wimmer L., Luethi D., Holy M., Jaentsch K., Tischberger S., Gmeiner G., Hoener MC, Liechti ME, Mihovilovic MD, Sitte HH. Stereochemistry of phase-1 metabolites of mephedrone determines their effectiveness as releasers at the serotonin transporter. Neuropharmacology. 2019 Jan 2. pii: S0028-3908(18)30921-3. doi: 10.1016/j.neuropharm.2018.12.032.  https://www.ncbi.nlm.nih.gov/pubmed/30610839
• 2018

  143) Deliu E, Arecco N, Morandell J, Dotter CP, Contreras X, Girardot C, Käsper EL, Kozlova A, Kishi K, Chiaradia I, Noh KM, Novarino G. Haploinsufficiency of the intellectual disability gene SETD5 disturbs developmental gene expression and cognition. Nat Neurosci. 2018 Dec;21(12):1717-1727. doi: 10.1038/s41593-018-0266-2. https://www.ncbi.nlm.nih.gov/pubmed/30455454

   

  142) Baumann, M. H., Walters, H. M., Niello, M., & Sitte, H. H. (2018). Neuropharmacology of Synthetic Cathinones. Handbook of experimental pharmacology, 252, 113–142. doi.org/10.1007/164_2018_178

   

  141) Saha K., Li Y., Holy M., Lehner KR, Bukhari MO, Partilla JS, Sandtner W., Sitte HH, Baumann MH. The synthetic cathinones, butylone and pentylone, are stimulants that act as dopamine transporter blockers but 5-HT transporter substrates. Psychopharmacology (Berl). 2018 Oct 22. doi: 10.1007/s00213-018-5075-5. https://www.ncbi.nlm.nih.gov/pubmed/30345459

   

  140) Rycek L, Ticli V., Pyszkowski J., Latkolik S., Liu X., Atanasov AG, Steinacher T., Bauer R., Schuster D., Dirsch VM, Schnürch M., Ernst M., Mihovilovic MD. Stereoselective synthesis of the isomers of notoincisol A: Assignment of the absolute configuration of this natural product and biological evaluation. J Nat Prod. 2018 Oct 26. doi: 10.1021/acs.jnatprod.8b00439.   https://www.ncbi.nlm.nih.gov/pubmed/30362739

   

  139) Szodorai E, Bampali K, Romanov RA, Kasper S, Hökfelt T, Ernst M, Lubec G, Harkany T.; Diversity matters: combinatorial information coding by GABAA receptor subunits during spatial learning and its allosteric modulation. Cell Signal. 2018 Oct;50:142-159. doi: 10.1016/j.cellsig.2018.07.003.  https://www.ncbi.nlm.nih.gov/pubmed/30006122https://www.ncbi.nlm.nih.gov/pubmed/30006122

   

  138) Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S, Holzer W, Schwarzer C, Urban E, Khom S, Langer T, Pace V, Hering S. Design, synthesis and pharmacological evaluation of novel β2/3 subunit-selective GABA_A receptor modulators. J Med Chem. 2018 Oct 23. doi: 10.1021/acs.jmedchem.8b00859  https://www.ncbi.nlm.nih.gov/pubmed/30289721

   

  137) Maier J, Mayer FP, Brandt SD, Sitte HH. DARK Classics in Chemical Neuroscience: Aminorex Analogues. ACS Chem Neurosci. 2018 Oct 17;9(10):2484-2502. doi: 10.1021/acschemneuro.8b00415.  https://www.ncbi.nlm.nih.gov/pubmed/30269490https://www.ncbi.nlm.nih.gov/pubmed/30269490

   

  136) Dreier D, Resetar M, Temml V, Rycek L, Kratena N, Schnürch M, Schuster D, Dirsch VM, Mihovilovic MD. Magnolol dimer-derived fragments as PPARγ-selective probes. Org Biomol Chem. 2018 Sep 20. doi: 10.1039/c8ob01745j.  https://www.ncbi.nlm.nih.gov/pubmed/30232493

   

  135) Mayer FP, Schmid D, Holy M, Daws LC, Sitte HH. "Polytox" synthetic cathinone abuse: A potential role for organic cation transporter 3 in combined cathinone-induced efflux. Neurochem Int. 2018 Sep 21. pii: S0197-0186(18)30343-7. doi: 10.1016/j.neuint.2018.09.008  https://www.ncbi.nlm.nih.gov/pubmed/30248432

   

  134) Tărlungeanu DC, Novarino G.; Genomics in neurodevelopmental disorders: an avenue to personalized medicine. Exp Mol Med. 2018 Aug 7;50(8):100. doi: 10.1038/s12276-018-0129-7. Review. https://www.ncbi.nlm.nih.gov/pubmed/30089840

   

  133) Corbic Ramljak I, Stanger J, Real-Hohn A, Dreier D, Wimmer L, Redlberger-Fritz M, Fischl W, Klingel K, Mihovilovic MD, Blaas D, Kowalski H.; Cellular N-myristoyltransferases play a crucial picornavirus genus-specific role in viral assembly, virion maturation, and infectivity PLoS Pathog. 2018 Aug 6;14(8):e1007203. doi: 10.1371/journal.ppat.1007203.  https://www.ncbi.nlm.nih.gov/pubmed/30080883

   

  132) Maier J, Mayer FP, Luethi D, Holy M, Jäntsch K, Reither H, Hirtler L, Hoener MC, Liechti ME, Pifl C, Brandt SD, Sitte HH.; The psychostimulant (±)-cis-4,4'-dimethylaminorex (4,4'-DMAR) interacts with human plasmalemmal and vesicular monoamine transporters. Neuropharmacology. 2018 Aug;138:282-291. doi: 10.1016/j.neuropharm.2018.06.018.  https://www.ncbi.nlm.nih.gov/pubmed/29908239

   

  131) Siebert DCB, Bampali K, Puthenkalam R, Varagic Z, Sarto-Jackson I, Scholze P, Sieghart W, Mihovilovic MD, Schnürch M, Ernst M.; Engineered Flumazenil Recognition Site Provides Mechanistic Insight Governing Benzodiazepine Modulation in GABA_A Receptors. ACS Chem Biol. 2018 Jul 23. doi: 10.1021/acschembio.8b00145  https://www.ncbi.nlm.nih.gov/pubmed/30028134

   

  130)  Siebert DCB, Wieder M, Schlener L, Scholze P, Boresch S, Langer T, Schnürch M, Mihovilovic MD, Richter L, Ernst M, Ecker GF; SAR-Guided Scoring Function and Mutational Validation Reveal Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. J Chem Inf Model. 2018 Jul 20. doi: 10.1021/acs.jcim.8b00199 https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00199

   

  129) Jayaraman K, Morley AN, Szöllősi D, Wassenaar TA, Sitte HH, Stockner T. Dopamine transporter oligomerization involves the scaffold domain, but spares the bundle domain. PLoS Comput Biol. 2018 Jun 6;14(6):e1006229. doi: 10.1371/journal.pcbi.1006229 https://www.ncbi.nlm.nih.gov/pubmed/29874235

   

  128) Jain S., Grandits M., Ecker GF, Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein. Eur J Pharm Sci. 2018 Jun 22;122:134-143. doi: 10.1016/j.ejps.2018.06.022 https://www.ncbi.nlm.nih.gov/pubmed/29936088

   

  127) Hering S, Zangerl-Plessl EM, Beyl S, Hohaus A, Andranovits S, Timin EN. Calcium Channel Gating. Pflugers Arch. 2018 Jun 27. doi: 10.1007/s00424-018-2163-7  https://www.ncbi.nlm.nih.gov/pubmed/29951751https://www.ncbi.nlm.nih.gov/pubmed/29951751

   

  126) Elgarf AA, Siebert DCB, Steudle F, Draxler A, Li G, Huang S, Cook JM, Ernst M, Scholze P. Different Benzodiazepines Bind with Distinct Binding Modes to GABA_A Receptors. ACS Chem Biol. 2018 May 16. doi: 10.1021/acschembio.8b00144  https://www.ncbi.nlm.nih.gov/pubmed/29767950 https://www.ncbi.nlm.nih.gov/pubmed/29767950

   

  125) Morri M, Sanchez-Romero I, Tichy AM, Kainrath S, Gerrard EJ, Hirschfeld PP, Schwarz J, Janovjak H. Optical functionalization of human Class A orphan G-protein-coupled receptors. Nat Commun. 2018 May 16;9(1):1950. doi: 10.1038/s41467-018-04342-1.  https://www.ncbi.nlm.nih.gov/pubmed/29769519

   

  124) O’ Donovan D+. H., Aillard P.+, Berger M.+, de la Torre A., Petkova D., Knittl-Frank C., Geerdink D., Kaiser M., Maulide N. C−H Activation Enables a Concise Total Synthesis of Quinine and Analogues with Enhanced Antimalarial Activity. Angew Chem Int Ed Engl. 2018 May 15. doi: 10.1002/anie.201804551 https://www.ncbi.nlm.nih.gov/pubmed/29761878

   

  123) Jain S, Kotsampasalou E., Ecker GF.  Comparing the performance of meta-classifiers-a case study on selected imbalanced data sets relevant for prediction of liver toxicity. J Comput Aided Mol Des. 2018 Apr 6. doi: 10.1007/s10822-018-0116-z.  https://www.ncbi.nlm.nih.gov/pubmed/29626291

   

  122) Mayer FP, Schmidt D., Owens WA, Gould GG., Apuschkin M., Kudlacek O., Salzer I., Boehm S., Chiba P., Williams PH, Wu HH., Gether U., Koek W., Daws LC., Sitte HH.; An unsuspected role for organic cation transporter 3 in the actions of Amphetamine. doi:10.1038/s41386-018-0053-5  https://www.nature.com/articles/s41386-018-0053-5 https://www.nature.com/articles/s41386-018-0053-5

   

  121) Baburin I., Varkevisser R., Schramm A., Saxena P., Beyl S., Szkokan P., Linder T., Stary-Weinzinger A., Van der Heyden MAG., Houtman M., Takanari H., Jonsson M., Beekman JHD., Hamburger M., Vos MA., Hering S.; Dehydroevodiamine and hortiamine, alkaloids from the traditional Chinese herbal drug Evodia rutaecarpa, are IKr blockers with proarrhythmic effects in vitro and in vivo.; Pharmacological Research, 2018 Feb 22. pii: S1043-6618(17)31058-7. doi: 10.1016/j.phrs.2018.02.024.,    https://www.ncbi.nlm.nih.gov/pubmed/29477480

   

  120) Knutson DE, Kodali R, Divovic B, Treven M, Stephen MR, Zahn NM, Dobričić V, Huber AT, Meirelles MA, Verma RS, Wimmer L, Witzigmann C, Arnold LA, Chiou LC, Ernst M, Mihovilovic MD, Savic MM, Sieghart W, Cook JM.; Design and Synthesis of Novel Deuterated Ligands Functionally Selective for the γ-Aminobutyric Acid Type A Receptor (GABA_AR) α6 Subtype with Improved Metabolic Stability and Enhanced Bioavailability; Journal of Medicinal Chemistry 2018 Feb 26. doi: 10.1021/acs.jmedchem.7b01664 https://www.ncbi.nlm.nih.gov/pubmed/29481759

   

  119) Hasenhuetl PS., Bhat S., Mayer FP., Sitte HH., Freissmuth M., Sandtner W.; A kinetic account for amphetamine-induced monoamine release. Journal of General Physiology, 2018 Feb 9. pii: jgp.201711915. doi: 10.1085/jgp.201711915  https://www.ncbi.nlm.nih.gov/pubmed/29439119https://www.ncbi.nlm.nih.gov/pubmed/29439119

   

  118) Berger M., Chen Y., Bampali K., Ernst M., Maulide N.; Expeditious synthesis of polyacetylenic water hemlock toxins and their effects on the major GABA_A receptor isoform.; Chemical Communications; 2018 Feb 7. doi: 10.1039/c7cc09801d https://www.ncbi.nlm.nih.gov/pubmed/29411793

   

  117) Henke A., Kovalyova Y., Dunn M., Dreier D., Gubernator NG., Dincheva I., Hwu C., Šebej P., Ansorge MS., Sulzer D., Sames D.; Toward Serotonin Fluorescent False Neurotransmitters: Development of Fluorescent Dual Serotonin and Vesicular Monoamine Transporter Substrates for Visualizing Serotonin Neurons. ACS Chemical Neuroscience; 2018 Feb 2. doi: 10.1021/acschemneuro.7b00320  https://pubs.acs.org/doi/10.1021/acschemneuro.7b00320

   

  116) Zabela V., Hettich T., Schlotterbeck G., Wimmer L., Mihovilovic MD, Guillet F., Bouaita B., Shevchenko B., Hamburger M., Oufir M.; GABA_A receptor activity modulating piperine analogs: In vitro metabolic stability, metabolite identification, CYP450 reaction phenotyping, and protein binding; Journal of Chromatography B, 1072:379-389. doi:10.1016/j.jchromb.2017.11.036  https://www.ncbi.nlm.nih.gov/pubmed/29227934https://www.ncbi.nlm.nih.gov/pubmed/29227934

   

  115) Cervenka R., Lukacs P., Gawali VS., Ke S., Koenig X., Rubi L., Zarrabi T., Hilber K., Sandtner W., Stary-Weinzinger A., Todt H.; Distinct modulation of inactivation by a residue in the pore domain of voltage-gated Na+ channels: mechanistic insights from recent crystal structures. Scientific Reports 2018.01 Jan 12;8(1):631. doi: 10.1038/s41598-017-18919-1.  www.nature.com/articles/s41598-017-18919-1
• 2017

  114) Treven M., Siebert DCB, Holzinger R., Bampali K., Fabjan J., Varagic Z., Wimmer L., Steudle F., Scholze P., Schnürch M., Mihovilovic MD, Ernst M. Towards Functional Selectivity for α6®3γ2 GABA_A Receptors: A Series of Novel Pyrazoloquinolinones; Br J Pharmacol. 2017 Nov 11. doi: 10.1111/bph.14087. https://www.ncbi.nlm.nih.gov/pubmed/29127702

   

  113) Mayer FP, Burchardt NV, Decker AM, Partilla JS, Li Y, McLaughlin G, Kavanagh PV, Sandtner W, Blough BE, Brandt SD, Baumann MH, Sitte HH. Fluorinated phenmetrazine "legal highs" act as substrates for high-affinity monoamine transporters of the SLC6 family Neuropharmacology. 2017 Oct 6. pii: S0028-3908(17)30473-2. doi: 10.1016/j.neuropharm.2017.10.006  https://www.ncbi.nlm.nih.gov/pubmed/28988906

   

  112) Gawali VS, Simeonov S,Drescher M, Knott T, Scheel O, Kudolo J, Kählig H, Hochenegg U, Roller A, Todt H, Maulide N. C2-Modified Sparteine Derivatives Are a New Class of Potentially Long-Acting Sodium Channel Blockers. ChemMedChem. 2017 Oct 17. doi: 10.1002/cmdc.201700568  https://www.ncbi.nlm.nih.gov/pubmed/29045055https://www.ncbi.nlm.nih.gov/pubmed/29045055

   

  111) Jørgensen L, Al-Khawaja A, Kickinger S, Vogensen SB, Skovgaard-Petersen J, Rosenthal E, Borkar N, Löffler R, Madsen KK, Bräuner-Osborne H, Schousboe A, Ecker GF, Wellendorph P, Clausen RP. Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1). J Med Chem. 2017 Oct 19. doi: 10.1021/acs.jmedchem.7b00924. https://www.ncbi.nlm.nih.gov/pubmed/28991462

   

  110) Dreier D, Latkolik S, Rycek L Schnürch M Dymáková A, Atanasov A, Ladurner A, Heiss EH, Stuppner H, Schuster D, Mihovilovic MD, Dirsch VM. Linked magnolol dimer as a selective PPARγ agonist - Structure-based rational design, synthesis, and bioactivity evaluation. Sci Rep. 2017 Oct 20;7(1):13002. doi: 10.1038/s41598-017-12628-5. https://www.ncbi.nlm.nih.gov/pubmed/29057944

   

  109) Andranovits S.,Beyl S., Hohaus A., Zangerl-Plessl E., Timin E., Hering S; Key role of segment IS4 in Cav1.2 inactivation: link between activation and inactivation; Pflugers Arch 2017.08   https://www.ncbi.nlm.nih.gov/pubmed/28766141

   

  108) Damgaard M., Haugaard A.S., Kickinger S., Al-Khawaja A., Lie M.E., Ecker G.F., Clausen R.C., Frolund B; Development of Non-GAT1-Selective Inhibitors: Challenges and Achievements; Advances in Neurobiology 2017.08 vol 16:315-332. https://www.ncbi.nlm.nih.gov/pubmed/28828618

   

  107) Cooper PE; McClenaghan C., Chen X., Stary-Weinzinger A., Nichols CG; Conserved functional consequences of disease-associated mutations in the slide-helix of Kir6.1 and Kir6.2 subunits of the ATP-sensitive potassium channel. Journal of Biological Chemistry 2017.08 pii: jbc.M117.804971.  https://www.ncbi.nlm.nih.gov/pubmed/28842488https://www.ncbi.nlm.nih.gov/pubmed/28842488

   

  106) Simeone X, Siebert DCB, Bampali K, Varagic Z, Treven M, Rehman S, Pyszkowski J, Holzinger R, Steudle F, Scholze P, Mihovilovic MD, Schnürch M, Ernst M., Molecular tools for GABA_A receptors: High affinity ligands for β1-containing subtypes Sci Rep. 2017 Jul 18;7(1):5674. doi: 10.1038/s41598-017-05757-4.  https://www.ncbi.nlm.nih.gov/pubmed/28720884

   

  105) Pototschnig G., Maulide N., Schnürch M. Direct Functionalization of C-H Bonds by Iron, Nickel, and Cobalt Catalysis Chemistry. 2017 Jul 12;23(39):9206-9232. doi: 10.1002/chem.201605657 https://www.ncbi.nlm.nih.gov/pubmed/28590552

   

  104) Ji Y., Veldhuis MG, Zandvoort J., Romunde FL, Houtman MJC, Duran K. Van Haaften G., Zangerl-Plessl EM, Takanari H., Stary-Weinzinger A:, van der Heyden MAG; PA-6 inhibits inward rectifier currents carried by V93I and D172N gain-of-function KIR2.1 channels, but increases channel protein expression J Biomed Sci. 2017 Jul 15;24(1):44. doi: 10.1186/s12929-017-0352-x.  https://www.ncbi.nlm.nih.gov/pubmed/28711067

   

  103) Gardner A., Wu W., Thomson S., Zangerl-Plessl EM, Stary Weinzinger A., Sanguinetti M. Molecular basis of altered hERG1 channel gating induced by ginsenoside Rg3 Mol Pharmacol. 2017 Jul 13. pii: mol.117.108886. doi: 10.1124/mol.117.108886 https://www.ncbi.nlm.nih.gov/pubmed/28705808

   

  102) Saxena P., Hortigón-Vinagre M.P., Beyl S., Baburin I., Andranovits S., Iqbal SM, Costa A., Ijzerman AP, Kügler P., Timin E., Smith GL, Hering S Correlation between hERG channel inhibition and action potential prolongation Br J Pharmacol. 2017 Jul 6. doi: 10.1111/bph.13942 https://www.ncbi.nlm.nih.gov/pubmed/28681507

   

  101)  Jain S., Grandits M., Richter L., Ecker GF Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP J Comput Aided Mol Des. 2017 Jun;31(6):507-521. doi: 10.1007/s10822-017-0021-x. https://www.ncbi.nlm.nih.gov/pubmed/28527154

   

  100) Kudlacek O., Hofmaier T., Luf A., Mayer FP, Stockner T., Nagy C., Holy M., Freissmuth M., Schmidt R., Sitte HH Cocaine adulteration. J Chem Neuroanat. 2017 Jun 12. pii: S0891-0618(17)30003-0. doi: 10.1016/j.jchemneu.2017.06.001. https://www.ncbi.nlm.nih.gov/pubmed/28619473

   

  99) Moradi-Afrapoli F., van der Merwe H., De Mieri M., Wilhelm A., Stadler M., Zietsman PC, Hering S., Swart K., Hamburger M. HPLC-Based Activity Profiling for GABA_A Receptor Modulators in Searsia pyroides Using a Larval Zebrafish Locomotor Assay Planta Med. 2017 May 16. doi: 10.1055/s-0043-110768  https://www.ncbi.nlm.nih.gov/pubmed/28511229https://www.ncbi.nlm.nih.gov/pubmed/28511229

   

  98) Seddik A, Geerke DP, Stockner T, Holy M, Kudlacek O, Cozzi NV, Ruoho AE, Sitte HH, Ecker GF Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter Mol Inform. 2017 May;36(5-6). doi: 10.1002/minf.201600094. Epub 2016 Nov 8.  https://www.ncbi.nlm.nih.gov/pubmed/28681507

   

  97) Kainrath S., Stadler M., Reichhart E., Distel M., Janovjak H. Green-Light-Induced Inactivation of Receptor Signaling Using Cobalamin-Binding Domains. Angew Chem Int Ed Engl. 2017 Mar 20. doi: 10.1002/anie.201611998.  https://www.ncbi.nlm.nih.gov/pubmed/28319307https://www.ncbi.nlm.nih.gov/pubmed/28319307

   

  96) Goldmann D., Zdrazil B., Digles D., Ecker GF Empowering pharmacoinformatics by linked life science data J Comput Aided Mol Des. 2017 Mar;31(3):319-328. doi: 10.1007/s10822-016-9990-4. https://www.ncbi.nlm.nih.gov/pubmed/27830428

   

  95) Weil M., Siebert DCB, M. Schnürch M.; (Z)-4,6-Dichloro-N-(4-chlorophenyl)quinoline-3-carbimidoyl Chloride; IUCrData (International Union of Crystallography) doi.org/10.1107/S2414314617002747   http://scripts.iucr.org/cgi-bin/paper?S2414314617002747

   

  94) Berger M., Roller A., Maulide N., Synthesis and antimicrobial evaluation of novel analogues of dehydroabietic acid prepared by CH-Activation. Eur J Med Chem. 2017 Jan 27;126:937-943. doi: 10.1016/j.ejmech.2016.12.012. https://www.ncbi.nlm.nih.gov/pubmed/27997880

   

  93) Li Y., Mayer FP., Hasenhuetl PS, Burtscher V., Schicker K., Sitte HH., Freismuth M., Sandtner W. Occupancy of the Zinc Binding-site by Transition Metals decreases the Substrate Affinity of the Human Dopamine Transporter by an Allosteric Mechanism J Biol Chem. 2017 Jan 17. pii: jbc.M116.760140. doi: 10.1074/jbc.M116.760140.  www.ncbi.nlm.nih.gov/pubmed/28096460

   

  92) Anderluh A., Hofmaier T., Klotzsch E., Kudlacek O., Stockner T., Sitte HH., Schütz GJ Direct PIP2 binding mediates stable oligomer formation of the serotonin transporter Nat Commun. 2017 Jan 19;8:14089. doi: 10.1038/ncomms14089.  https://www.ncbi.nlm.nih.gov/pubmed/28102201

   

  91) Bernsteiner H, Bründl M, Stary-Weinzinger A. Dynamics of the EAG1 K+ channel selectivity filter assessed by molecular dynamics simulations. Biochem Biophys Res Commun. 2017 Jan 18. pii: S0006-291X(17)30098-0. doi: 10.1016/j.bbrc.2017.01.064. http://www.sciencedirect.com/science/article/pii/S0006291X17300980https://www.sciencedirect.com/science/article/pii/S0006291X17300980
• 2016

  90) Mayer FP, Luf A, Nagy C, Holy M, Schmid R, Freissmuth M, Sitte HH Application of a Combined Approach to Identify New Psychoactive Street Drugs and Decipher Their Mechanisms at Monoamine Transporters. Curr Top Behav Neurosci. 2016 Dec 27. doi: 10.1007/7854_2016_63. https://www.ncbi.nlm.nih.gov/pubmed/28025810

   

  89) Tarlungeanu D., Deliu E., Dotter CP, Kara M., Janiesch PC., Scalise M., Galluccio M., Tesulov M., Morelli E., Sonmez FM, Bilguvar K., Ohgaki R., Kanai Y., Johansen A., Esharif S., Ben-Omran T., Topcu M., Schlessinger A., Indiveri C., Duncan KE., Caglayan AO., Gunel M., Gleeson JG, Novarino G.: Impaired Amino Acid Transport at the Blood Brain Barrier Is a Cause of Autism Spectrum Disorder Cell. 2016 Dec 1;167(6):1481-1494.e18. doi: 10.1016/j.cell.2016.11.013.  https://www.ncbi.nlm.nih.gov/pubmed/27912058

   

  88) Rudroff F., Bianchi D., Moran-Ramallal R., Iqbal N., Dreier D., Mihovilovic MD; Synthesis of tetrahydrofuran-based natural products and their carba analogs via stereoselective enzyme mediated Baeyer–Villiger oxidation; Tetrahedron 2016.11 Vol 72, Issue 46, Pages 7212-7221  https://doi.org/10.1016/j.tet.2015.11.048https://www.sciencedirect.com/science/article/pii/S0040402015302325?via%3Dihub

   

  87) Sohail A, Jayaraman K, Venkatesan S, Gotfryd K, Daerr M, Gether U, Loland CJ, Wanner KT, Freissmuth M, Sitte HH, Sandtner W, Stockner T The Environment Shapes the Inner Vestibule of LeuT. PLoS Comput Biol. 2016 Nov 11;12(11):e1005197. doi: 10.1371/journal.pcbi.1005197. eCollection 2016.   https://www.ncbi.nlm.nih.gov/pubmed/27835643

   

  86) Beyl S., Hohaus A., Andranovits S., Timin E., Hering S. Upward movement of IS4 and IIIS4 is a rate-limiting stage in Cav1.2 activation. Pflugers Arch. 2016 Nov;468(11-12):1895-1907. Epub 2016 Oct 29.  https://www.ncbi.nlm.nih.gov/pubmed/27796578

   

  85) Berger M., Chauhan R., Rodrigues C., Maulide N. Bridging C-H activation: Mild and versatile cleavage of the 8-Aminoquinoline directing group. Chemistry. 2016 Sep 19. doi: 10.1002/chem.201604344. https://onlinelibrary.wiley.com/doi/full/10.1002/chem.201604344

   

  84) Sauerzopf U., Sacco R., Novarino G., Niello M., Weidenauer A., Praschak-Rieder N., Sitte H., Willeit M. Are reprogrammed cells a useful tool for studying dopamine dysfunction in psychotic disorders? A review of the current evidence. European Journal of Neuroscience, 2016 Sep 30. doi: 10.1111/ejn.13418.  http://onlinelibrary.wiley.com/doi/10.1111/ejn.13418/abstracthttps://www.ncbi.nlm.nih.gov/pubmed/27690184

   

  83) Lee SJ., Ren F., Zangerl-Plessl EM, Heyman S., Stary-Weinzinger A., Yuan P., Nichols G. Structural basis of control of inward rectifier Kir2 channel gating by bulk anionic phospholipids The Journal of General Physiology, 2016 Aug 15. pii: jgp.201611616  http://jgp.rupress.org/content/early/2016/08/09/jgp.201611616.longhttps://www.ncbi.nlm.nih.gov/pubmed/27527100

   

  82) Yocum G.T., Gallos G., Zhang Y., Jahan R., Stephen M.R., Varagic Z., Puthenkalam R., Ernst M., Cook J.M. Emala C.W. Targeting the γ-Aminobutyric Acid A Receptor α4 Subunit in Airway Smooth Muscle to Alleviate Bronchoconstriction, American Journal of Respiratory Cell and Molecular Biology, Vol. 54, No. 4 (2016), doi: 10.1165/rcmb.2015-0176OC   https://www.ncbi.nlm.nih.gov/pubmed/26405827

   

  81) Zdrazil B., Hellsberg E., Viereck M., Ecker G.F. From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter Med. Chem. Commun., 2016, Advance Article DOI: 10.1039/C6MD00207B, July 2016
  http://pubs.rsc.org/en/content/articlelanding/2016/md/c6md00207b#!divAbstract https://pubs.rsc.org/en/content/articlelanding/2016/MD/c6md00207b#!divAbstract

   

  80) Mayer FP, Wimmer L, Dillon-Carter O., Partilla JS, Burchardt N., Mihovilovic MD, Baumann MH, Sitte HH. Phase I metabolites of mephedrone display biological activity as substrates at monoamine transporters. Br J Pharmacol. 2016 Jul 8. doi: 10.1111/bph.13547. http://www.ncbi.nlm.nih.gov/pubmed/27391165 https://www.ncbi.nlm.nih.gov/pubmed/27391165

   

  79) Puthenkalam R., Hieckel M., Simeone X., Suwattanasophon Ch., Feldbauer R.V., Ecker G.F. and Ernst M. Structural Studies of GABA_A receptor binding sites: Which experimental structure tells us what? Front. Mol. Neurosci. | doi: 10.3389/fnmol.2016.00044  https://www.ncbi.nlm.nih.gov/pubmed/27378845

   

  78) Tona V., Ruider SA., Berger M., Shaaban S., Padmanaban M., Xie LG., González L., Nuno MaulideMaulide N. Divergent ynamide reactivity in the presence of azides – an experimental and computational study; Chem. Sci., 2016,7, 6032-6040, DOI: 10.1039/C6SC01945E, published online 10 Jun 2016  http://pubs.rsc.org/en/content/articlelanding/2016/sc/c6sc01945e#!divAbstracthttps://pubs.rsc.org/en/content/articlelanding/2016/sc/c6sc01945e#!divAbstract

   

  77) T Linder, H Bernsteiner, P Saxena, F Bauer, T Erker, E Timin, S Hering and A Stary-Weinzinger. Drug trapping in hERG K+ channels: (not) a matter of drug size? Med. Chem. Commun., 2016, Advance Article DOI: 10.1039/C5MD00443H https://www.ncbi.nlm.nih.gov/pubmed/28337337

   

  76) Saxena P, Zangerl-Plessl EM, Linder T, Windisch A, Hohaus A, Timin E, Hering S, Stary-Weinzinger A. New potential binding determinant for hERG channel inhibitors. Sci Rep. 2016 Apr 12;6:24182.  https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4828713/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4828713/

   

  75) Saxena P., Hortigón-Vinagre M.P., Beyl S., Baburin I., Costa A., Ijzermann A.P., Kügler P., Timin E., Smith G., Hering S. On the Relation between HERG Channel Block in Cell Line and Action Potential Prolongation in Human iPSC Cardiomyocytes DOI: 10.1016/j.bpj.2015.11.2819  https://www.cell.com/biophysj/fulltext/S0006-3495(15)04002-3

   

  74) Reichhart E, Ingles-Prieto A, Tichy AM, McKenzie C, Janovjak H. A Phytochrome Sensory Domain Permits Receptor Activation by Red Light. Angew Chem Int Ed Engl. 2016 Apr 21. doi: 10.1002/anie.201601736.  https://www.ncbi.nlm.nih.gov/pubmed/27101018

   

  73) JM. Kratz, CE. Mair, SK. Oettl, P Saxena, O Scheel, D Schuster, S Hering, JM. Rollinger hERG Channel Blocking Ipecac Alkaloids Identified by Combined In Silico – In Vitro Screening Planta Med; May 2016;  https://www.thieme-connect.com/DOI/DOI?10.1055/s-0042-105572https://www.ncbi.nlm.nih.gov/pubmed/27145237

   

  72) Khom S., Hintersteiner J., Luger D., Haider M., Pototschnig G., Mihovilovic MD, Schwarzer Ch., Hering, S. Analysis of -subunit-dependent GABAA receptor modulation and behavioral effects of valerenic acid derivatives Article in Journal of Pharmacology and Experimental Therapeutics · April 2016  https://www.ncbi.nlm.nih.gov/pubmed/27190170

   

  71) Eigenmann DE, Dürig C, Jähne EA, Smieško M, Culot M, Gosselet F, Cecchelli R, Helms HC, Brodin B, Wimmer L, Mihovilovic MD, Hamburger M, Oufir M. In vitro blood-brain barrier permeability predictions for GABAA receptor modulating piperine analogs. Eur J Pharm Biopharm. 2016 Jun;103:118-26. doi: 10.1016/j.ejpb.2016.03.029. Epub 2016 Mar 24.   https://www.ncbi.nlm.nih.gov/pubmed/27018328

   

  70) Schön M., Dreier D., Schnürch M., Mihovilovic MD.; Library synthesis of cardiomyogenesis inducing compounds using an efficient two-step-one-flow process, Chemical Monthly 2016.03, Vol 147, Issue 3, pp 523–532  https://link.springer.com/article/10.1007%2Fs00706-015-1605-6

   

  69) Jurik A., Seddik A., Ecker G.F. Experimental Data Guided Docking of Small Molecules into Homology Models of Neurotransmitter Transporters · January 2016 doi.org/10.1007/978-1-4939-3765-3_5  In book: Neurotransmitter Transporters, pp.83-89  link.springer.com/protocol/10.1007%2F978-1-4939-3765-3_5

   

  68) Steinkellner T., Mayer F.P., Hofmaier T., Sitte H.H. Tracer Flux Measurements to Study Outward Transport by Monoamine Neurotransmitter Transporters Chapter · January 2016 doi.org/10.1007/978-1-4939-3765-3_2  In book:. In:  Neurotransmitter Transporters. Neuromethods, vol 118. Humana Press, New York, NY, pp.23-40 https://link.springer.com/protocol/10.1007 %2F978-1-4939-3765-3_2

   

  67) Zhu R, Sinwel D, Hasenhuetl PS, Saha K, Kumar V, Zhang P, Rankl C, Holy M, Sucic S, Kudlacek O, Karner A, Sandtner W, Stockner T, Gruber HJ, Freissmuth M, Hauck Newman A, Sitte HH, Hinterdorfer P. Nanopharmacological Force Sensing to Reveal Allosteric Coupling in Transporter Binding Sites. Angew Chem Int Ed Engl. 2016 Jan;55(5):1719-22. doi: 10.1002/anie.201508755.  http://onlinelibrary.wiley.com/doi/10.1002/anie.201508755/abstracthttps://www.ncbi.nlm.nih.gov/pubmed/26695726
• 2015

  66) Inglés-Prieto Á, Reichhart E, Muellner MK, Nowak M, Nijman SM, Grusch M, Janovjak H. Light-assisted small-molecule screening against protein kinases. Nat Chem Biol. 2015 Oct 12    https://www.ncbi.nlm.nih.gov/pubmed/26457372

   

  65)  SK Venkatesan, Saha K, A Sohail, W Sandtner, M Freissmuth, GF Ecker, HH Sitte, T Stockner. Refinement of the Central Steps of Substrate Transport by the Aspartate Transporter GltPh: Elucidating the Role of the Na2 Sodium Binding Site. PLoS Computational Biology 10/2015; 11(10):e1004551. DOI:10.1371/journal.pcbi.1004551 https://www.ncbi.nlm.nih.gov/pubmed/26485255

   

  64) Gawali VS, Lukacs P, Cervenka R, Koenig X, Rubi L, Hilber T, Sandtner W, Todt H. Mechanism of Modification, by Lidocaine, of Fast and Slow Recovery from Inactivation of Voltage-Gated Na+ Channels. Mol Pharmacol. 2015 Sep 10.  http://www.ncbi.nlm.nih.gov/pubmed/26358763https://www.ncbi.nlm.nih.gov/pubmed/26358763

   

  63) Luger D, Poli G, Wieder M, Stadler M, Ke S, Ernst M, Hohaus A, Linder T, Seidel T, Langer T, Khom S, Hering S. Identification of the putative binding pocket of valerenic acid on GABA_A receptors using docking studies and site-directed mutagenesis. Br J Pharmacol. 2015 Sep 16.  https://www.ncbi.nlm.nih.gov/pubmed/26375408

   

  62) McKenzie CK, Sanchez-Romero I, Janovjak H. Flipping the Photoswitch: Ion Channels Under Light Control. Adv Exp Med Biol. 2015;869:101-17. doi: 10.1007/978-1-4939-2845-3_6 https://www.ncbi.nlm.nih.gov/pubmed/?term=McKenzie+CK

   

  61) Souris C, Misale A, Chen Y, Luparia M, Maulide N. From Stereodefined Cyclobutenes to Dienes: Total Syntheses of Ieodomycin D and the Southern Fragment of Macrolactin A. Org Lett. 2015 Sep 18;17(18):4486-9. doi: 10.1021/acs.orglett.5b02149. Epub 2015 Sep 9.  https://www.ncbi.nlm.nih.gov/pubmed/26349917

   

  60) Sandtner W, Stockner T, Hasenhuetl PS, Partilla JS, Seddik A, Zhang Y, Cao J, Holy M, Steinkellner T, Rudnick G, Baumann MH, Ecker GF, Newman AH, Sitte HH. Binding Mode Selection Determines the Action of Ecstasy Homologs at Monoamine Transporters. Mol Pharmacol. 2015 Oct 30. pii: mol.115.101394.  http://www.ncbi.nlm.nih.gov/pubmed/26519222https://www.ncbi.nlm.nih.gov/pubmed/26519222

   

  59) Mair CE, Liu R, Atanasov AG, Wimmer L, Nemetz-Fiedler D, Sider N, Heiss EH, Mihovilovic MD, Dirsch VM, Rollinger JM. Piperine Congeners as Inhibitors of Vascular Smooth Muscle Cell Proliferation. Planta Med. 2015 Aug  https://www.thieme-connect.com/products/ejournals/html/10.1055/s-0035-1546165https://www.ncbi.nlm.nih.gov/pubmed/26132851

   

  58) Rubi L, Gawali VS, Kubista H, Todt H., Hilber K, Koenig X. Proper Voltage-Dependent Ion Channel Function in Dysferlin-Deficient Cardiomyocytes. Cell Physiol Biochem. 2015;36(3):1049-58  https://www.karger.com/Article/FullText/430278

   

  57) Bernaskova M, Schoeffmann A, Schuehly W, Hufner A, Baburin I, Hering S. Nitrogenated honokiol derivatives allosterically modulate GABAA receptors and act as strong partial agonists. Bioorg Med Chem. 2015 Aug 28  www.ncbi.nlm.nih.gov/pubmed/26410663

   

  56) Darmgaard M., Al-Khawaja A., Vogensen S.B., Jurik A., Sijm M., Lie M.E.K., Baek M.I., Rosenthal E., Jensen A.A., Ecker G.F., Frolund B., Wellendorph P., Clausen R.P. Identification of the First Highly Subtype-Selective Inhibitor of Human GABA Transporter GAT3 ACS Chemical Neuroscience 2015, 6 (9), DOI: 10.1021/acschemneuro.5b00150, July 2015 https://www.ncbi.nlm.nih.gov/pubmed/26154082

   

  55) De Mieri M, Du K, Neuburger M, Saxena P, Zietsman PC, Hering S, van der Westhuizen JH, Hamburger M. hERG Channel Inhibitory Daphnane Diterpenoid Orthoesters and Polycephalones A and B with Unprecedented Skeletons from Gnidia polycephala. J Nat Prod. 2015 Jul 24;78(7):1697-707.  http://www.ncbi.nlm.nih.gov/pubmed/26091146www.ncbi.nlm.nih.gov/pubmed/26091146

   

  54) Grienke U, Mair CE, Saxena P, Baburin I, Scheel O, Ganzera M, Schuster D, Hering S, Rollinger JM. Human Ether-à-go-go Related Gene (hERG) Channel Blocking Aporphine Alkaloids from Lotus Leaves and Their Quantitative Analysis in Dietary Weight Loss Supplements. J Agric Food Chem. 2015 Jun 17;63(23):5634-9. https://www.ncbi.nlm.nih.gov/pubmed/26035250

   

  53) Vogensen SB, Jørgensen L, Madsen KK, Jurik A, Borkar N, Rosatelli E, Nielsen B, Ecker GF, Schousboe A, Clausen RP. Structure activity relationship of selective GABA uptake inhibitors. Bioorg Med Chem. 2015 May 15;23(10):2480-8.  https://www.ncbi.nlm.nih.gov/pubmed/25882526

   

  52) Steinkellner T, Montgomery TR, Hofmaier T, Kudlacek O, Yang JW, Rickhag M, Jung G, Lubec G, Gether U, Freissmuth M, Sitte HH. Amphetamine action at the cocaine- and antidepressant-sensitive serotonin transporter is modulated by αCaMKII. J Neurosci. 2015 May 27;35(21):8258-71   https://www.ncbi.nlm.nih.gov/pubmed/26019340

   

  51)  Goldmann D, Pakfeifer P, Hering S, Ecker GF. Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening. Future Med Chem. 2015;7(3):243-56.   https://www.ncbi.nlm.nih.gov/pubmed/25826358

   

  50) Saha K, Partilla JS, Lehner KR, Seddik A, Stockner T, Holy M, Sandtner W, Ecker GF, Sitte HH, Baumann MH. 'Second-generation' mephedrone analogs, 4-MEC and 4-MePPP, differentially affect monoamine transporter function. Neuropsychopharmacology. 2015 May;40(6):1321-31 read more >>  www.ncbi.nlm.nih.gov/pubmed/25502630

   

  49) Du K, De Mieri M, Saxena P, Phungula KV, Wilhelm A, Hrubaru MM, van Rensburg E, Zietsman PC, Hering S, van der Westhuizen JH, Hamburger M HPLC-Based Activity Profiling for hERG Channel Inhibitors in the South African Medicinal Plant Galenia africana Planta Med. 2015 Aug;81(12-13):1154-62. doi: 10.1055/s-0035-1545929. Epub 2015 Apr 29.   https://www.ncbi.nlm.nih.gov/pubmed/25922911

   

  48) Hellsberg E, Montanari F, Ecker GF. The ABC of Phytohormone Translocation. Planta Med. 2015 Apr;81(6):474-87. doi: 10.1055/s-0035-1545880. Epub 2015 Apr 23.  https://www.ncbi.nlm.nih.gov/pubmed/25905596

   

  47) Linder T, Wang S, Zangerl-Plessl EM, Nichols CG, Stary-Weinzinger A. Molecular Dynamics Simulations of KirBac1.1 Mutants Reveal Global Gating Changes of Kir Channels. J Chem Inf Model. 2015 Apr 3 https://www.ncbi.nlm.nih.gov/pubmed/25679268

   

  46) Wimmer L., Rycek L., Koley M., Schnürch M. Metal Catalyzed Cross-Coupling Reactions in the Decoration of Pyrimidine, Pyridazine, and Pyrazine Chapter in book: Synthesis and Modification of Heterocycles by Metal-Catalyzed Cross-coupling Reactions, Volume 45 of the series Topics in Heterocyclic Chemistry pp 61-157 Date: 01 April 2015, DOI: 10.1007/7081_2014_138  https://link.springer.com/chapter/10.1007/7081_2014_138

   

  45) Jurik A, Zdrazil B, Holy M, Stockner T, Sitte HH, Ecker GF. A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1). J Med Chem. 2015 Mar 12;58(5):2149-58.  http://www.ncbi.nlm.nih.gov/pubmed/25679268https://www.ncbi.nlm.nih.gov/pubmed/25679268

   

  44) Hoffmeister L, Fukuda T, Pototschnig G, Fürstner A. Total synthesis of an exceptional brominated 4-pyrone derivative of algal origin: an exercise in gold catalysis and alkyne metathesis. Chemistry. 2015 Mar 16;21(12):4529-33  http://onlinelibrary.wiley.com/doi/10.1002/chem.201500437/pdfhttps://www.ncbi.nlm.nih.gov/pubmed/25712698

   

  43) Pumroy R.A., Ke S., Hart D.J., Zachariae U., Cingolani G. Molecular Determinants for Nuclear Import of Influenza A PB2 by Importin α Isoforms 3 and 7 Structure; Vol 23, Issue 2, Feb 2015   https://www.ncbi.nlm.nih.gov/pubmed/25599645

   

  42) H Sitte, SK Venkatesan, A Sohail, K Saha, K Jayaraman, GF. Ecker, M Freissmuth, W Sandtner, T. Transporters in Motion: Combining Computational Approaches and LRET-Measurements. Biophysical Journal 108(2):199a · January 2015. https://doi.org/10.1016/j.bpj.2014.11.1101,  http://www.cell.com/biophysj/abstract/S0006-3495https://www.cell.com/biophysj/fulltext/S0006-3495(14)02310-8

   

  41) Rycek L, Puthenkalam R, Schnürch M, Ernst M, Mihovilovic MD. Metal-assisted synthesis of unsymmetrical magnolol and honokiol analogs and their biological assessment as GABA_A receptor ligands. Bioorg Med Chem Lett. 2015 Jan 15;25(2):400-3. doi: 10.1016/j.bmcl.2014.10.091.   https://www.ncbi.nlm.nih.gov/pubmed/25510374

   

  40) Neudorfer C, Seddik A, Shanab K, Jurik A, Rami-Mark C, Holzer W, Ecker G, Mitterhauser M, Wadsak W, Spreitzer H. Synthesis and in silico evaluation of novel compounds for PET-based investigations of the norepinephrine transporter. Molecules. 2015 Jan 20;20(1):1712-30.   www.ncbi.nlm.nih.gov/pubmed/25608857
• 2014

  39) Wimmer L, Schönbauer D, Pakfeifer P, Schöffmann A, Khom S, Hering S, Mihovilovic MD. Developing piperine towards TRPV1 and GABA_A receptor ligands--synthesis of piperine analogs via Heck-coupling of conjugated dienes. Org Biomol Chem. 2015 Jan 28;13(4):990-4. doi: 10.1039/c4ob02242d. Epub 2014 Dec 1. https://www.ncbi.nlm.nih.gov/pubmed/25438036

   

  38) Chevalier M., Amuzescu B., Gawali V., Todt H., Knott T., Scheel O., Abriel H. Late cardiac sodium current can be assessed using automated patch-clamp. F1000Res. 2014 Oct 16;3:245. doi: 10.12688/f1000research.5544.1. eCollection 2014.  https://www.ncbi.nlm.nih.gov/pubmed/25383189

   

  37) Neudorfer C., Shanab K., Jurik A., Schreiber V., Neudorfer C., Vraka C., Schirmer E., Holzer W., Ecker G.F., Mitterhauser M., Wadsak W., Spreitzer H. Development of potential selective and reversible pyrazoline based MAO-B inhibitors as MAO-B PET tracer precursors and reference substances for the early detection of Alzheimer’s disease Bioorganic & Medicinal Chemistry Letters, Vol 24, Issue 18, Sept. 2014, doi.org/10.1016/j.bmcl.2014.07.085  https://www.ncbi.nlm.nih.gov/pubmed/25127869

   

  36) Fenollar-Ferrer C, Stockner T, Schwarz TC, Pal A, Gotovina J, Hofmaier T, Jayaraman K, Adhikary S, Kudlacek O, Mehdipour AR, Tavoulari S, Rudnick G, Singh SK, Konrat R, Sitte HH, Forrest LR. Structure and regulatory interactions of the cytoplasmic terminal domains of serotonin transporter. Biochemistry. 2014 Aug 26;53(33):5444-60  https://www.ncbi.nlm.nih.gov/pubmed/25093911

   

  35)  Linder T, Saxena P, Timin E, Hering S, Stary-Weinzinger A, Structural insights into trapping and dissociation of small molecules in K⁺ channels; J Chem Inf Model. 2014 Nov 24;54(11):3218-28. doi: 10.1021/ci500353r. Epub 2014 Oct 21. https://www.ncbi.nlm.nih.gov/pubmed/25297379

   

  34) Carta V, Pangerl M, Baur R, Puthenkalam R, Ernst M, Trauner D, Sigel E.; A pentasymmetric open channel blocker for Cys-loop receptor channels - PubMed (nih.gov) PLoS One. 2014 Sep 3;9(9):e106688. doi: 10.1371/journal.pone.0106688.

   

   

  33) Kratz J.M., Schuster D, Edtbauer M, Saxena P, Mair CE, Kirchebner J, Matuszczak B, Baburin I, Hering S, Rollinger J.M., Experimentally validated hERG pharmacophore models as cardiotoxicity prediction tools.J Chem Inf Model. 2014 Aug 22https://www.ncbi.nlm.nih.gov/pubmed/25148533

   

  32) Lukacs P, Gawali V.S., Cervenka R., Ke S., Koenig X., Rubi L., Zarrabi T., Hilber K., Stary-Weinzinger A., Todt H. Exploring the structure of the voltage-gated Na+ channel by an engineered drug access pathway to the receptor site for local anesthetics. J Biol Chem. pii: jbc.M113.541763.  https://www.ncbi.nlm.nih.gov/pubmed/24947510https://www.ncbi.nlm.nih.gov/pubmed/24947510

   

  31) Ke S, Timin EN, Stary-Weinzinger A. Different inward and outward conduction mechanisms in NavMs suggested by molecular dynamics simulations. PLoS Comput Biol. 2014 Jul 31;10(7):e1003746.  https://www.ncbi.nlm.nih.gov/pubmed/25079564

   

  30) Schramm A, Saxena P, Chlebek J, Cahlikova L, Baburin I, Hering S, Hamburger M; Natural products as potential human ether-a-go-go-related gene channel inhibitors - screening of plant-derived alkaloids. Planta Med. 80(8-9):740-6 https://www.ncbi.nlm.nih.gov/pubmed/24963621

   

  29) Middendorp SJ, Puthenkalam R, Baur R, Ernst M, Sigel E. Accelerated Discovery of Novel Benzodiazepine Ligands by Experiment-Guided Virtual Screening. ACS Chem Biol. 2014 Jun 27. https://www.ncbi.nlm.nih.gov/pubmed/24960548

   

  28) Schöffmann A, Wimmer L, Goldmann D, Khom S, Hintersteiner J, Baburin I, Schwarz T, Hintersteininger M, Pakfeifer P, Oufir M, Hamburger M, Erker T., Ecker GF,  Mihovilovic MD, Hering S. Efficient Modulation of γ-Aminobutyric Acid Type A (GABA_A) Receptors by Piperine Derivatives. J Med Chem. 2014 Jun 6. DOI: 10.1021/jm5002277   https://www.ncbi.nlm.nih.gov/pubmed/24905252

   

  27) Steinkellner T, Mus L, Eisenrauch B, Constantinescu A, Leo D, Konrad L, Rickhag M, Sørensen G, Efimova EV, Kong E, Willeit M, Sotnikova TD, Kudlacek O, Gether U, Freissmuth M, Pollak DD, Gainetdinov RR, Sitte HH. In vivo Amphetamine Action is Contingent on αCaMKII. Neuropsychopharmacology. 2014 May 29. doi: 10.1038/npp.2014.124.  https://www.ncbi.nlm.nih.gov/pubmed/24871545

   

  26) Goldmann D, Montanari F, Richter L, Zdrazil B, Ecker GF. Exploiting open data: a new era in pharmacoinformatics. Future Med Chem. 2014 Apr;6(5):503-14. doi: 10.4155/fmc.14.13.   http://www.ncbi.nlm.nih.gov/pubmed/24649954https://www.ncbi.nlm.nih.gov/pubmed/24649954

   

  25) Montgomery TR, Steinkellner T, Sucic S, Koban F, Schüchner S, Ogris E, Sitte HH, Freissmuth M. Axonal targeting of the serotonin transporter in cultured rat dorsal raphe neurons is specified by SEC24C-dependent export from the endoplasmic reticulum. J Neurosci. 2014 Apr 30;34(18):6344-6351. doi: 10.1523/JNEUROSCI.2991-13.2014.  https://www.ncbi.nlm.nih.gov/pubmed/24790205

   

  24) Hintersteiner J, Haider M, Luger D, Schwarzer C, Reznicek G, Jäger W, Khom S, Mihovilovic MD, Hering S; Esters of valerenic acid as potential prodrugs. Eur J Pharmacol. 2014 Mar 27; 735C:123-131. doi: 10.1016/j.ejphar.2014.03.019.  https://www.ncbi.nlm.nih.gov/pubmed/24680924

   

  23) Rueda DC, Schöffmann A., De Mieri M., Raith M., Jähne EA, Hering S., Hamburger M. Identification of dihydrostilbenes in Pholidota chinensis as a new scaffold for GABAA receptor modulators. Bioorganic & Medicinal Chemistry 2014 Feb 15;22(4):1276-84. doi: 10.1016/j.bmc.2014.01.008. https://www.ncbi.nlm.nih.gov/pubmed/24462176

   

  22) Beyl S, Kügler P, Hohaus A, Depil K, Hering S, Timin E.; Methods for quantification of pore-voltage sensor interaction in CaV1.2. Pflugers Arch. 2014 Feb; 466(2):265-74. https://www.ncbi.nlm.nih.gov/pubmed/23873350

   

  21) Thurner P, Stary-Weinzinger A, Gafar H, Gawali VS, Kudlacek O, Zezula J, Hilber K, Boehm S, Sandtner W, Koenig; Mechanism of hERG channel block by the psychoactive indole alkaloid ibogaine. J Pharmacol Exp Ther. 2014 Feb; 348(2):346-58.   https://www.ncbi.nlm.nih.gov/pubmed/24307198
• 2013

  20) Koenig X, Rubi L, Obermair GJ, Cervenka R, Dang XB, Lukacs P, Kummer S, Bittner RE, Kubista H, Todt H, Hilber K.; Enhanced currents through L-type calcium channels in cardiomyocytes disturb the electrophysiology of the dystrophic heart. Am J Physiol Heart Circ Physiol. 2013 Dec 13.  https://www.ncbi.nlm.nih.gov/pubmed/24337461

   

  19) Koenig X, Kovar M, Rubi L, Mike AK, Lukacs P,  Gawali VS, Todt H, Hilber K, Sandtner W.; Anti-addiction drug ibogaine inhibits voltage-gated ionic currents: a study to assess the drug's cardiac ion channel profile. Toxicol Appl Pharmacol. 2013 Dec 1; 273(2):259-68.  https://www.ncbi.nlm.nih.gov/pubmed/23707769

   

  18) Mirheydari P, Ramerstorfer J, Varagic Z, Scholze P, Wimmer L, Mihovilovic M, Sieghart W, Ernst M.; Unexpected Properties of δ-Containing GABA_A Receptors in Response to Ligands Interacting with the α+ β- Site. Neurochem Res. 2013 Sep 26.  https://www.ncbi.nlm.nih.gov/pubmed/24072672

   

  17) Hofmaier T, Luf A, Seddik A, Stockner T, Holy M, Freissmuth M, Ecker GF, Schmid R, Sitte HH, Kudlacek O. Aminorex, a metabolite of the cocaine adulterant levamisole, exerts amphetamine like actions at monoamine transporters  https://www.ncbi.nlm.nih.gov/pubmed/24296074

   

  16) Baumann MH, Bulling S, Benaderet TS, Saha K, Ayestas MA, Partilla JS, Ali SF, Stockner T, Rothman RB, Sandtner W, Sitte HH. Evidence for a Role of Transporter-Mediated Currents in the Depletion of Brain Serotonin Induced by Serotonin Transporter Substrates . Neuropsychopharmacology. 2013 Nov 28. https://www.ncbi.nlm.nih.gov/pubmed/24287719

   

  15) Buchmayer F, Schicker K, Steinkellner T, Geier P, Stübiger G, Hamilton PJ, Jurik A, Stockner T, Yang JW, Montgomery T, Holy M, Hofmaier T, Kudlacek O, Matthies HJ, Ecker GF, Bochkov V, Galli A, Boehm S, Sitte HH. Amphetamine actions at the serotonin transporter rely on the availability of phosphatidylinositol-4,5-bisphosphate. Proc Natl Acad Sci U S A. 2013 Jun 24. rhttps://www.ncbi.nlm.nih.gov/pubmed/23798435

   

  14) Seddik A, Holy M, Weissensteiner R, Zdrazil B, Sitte HH, Ecker GF. Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling. Mol Inform. 2013 May; 32(5-6): 409-413.  https://www.ncbi.nlm.nih.gov/pubmed/23956802

   

  13) Tsareva D, Ecker GF. How Far Could We Go with Open Data – A Case Study for TRPV1 Antagonists. Mol Inform. 2013 May; 32(5-6): 555-562. https://www.ncbi.nlm.nih.gov/pubmed/23956804

   

  12) Jurik A, Reicherstorfer R, Zdrazil B, Ecker GF. Classification of High-Activity Tiagabine Analogs by Binary QSAR Modeling.Mol Inform. 2013 May; 32(5-6): 415-419. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3743161/

   

  11) Linder T, de Groot B, Stary-Weinzinger A; Probing the energy landscape of activation gating of the bacterial potassium channel KcsA. PLoS Comput Biol. 2013 May 02; 9(5): e1003058.  https://www.ncbi.nlm.nih.gov/pubmed/23658510

   

  10) Varagic Z, Wimmer L, Schnürch M, Mihovilovic MD, Huang S, Rallapalli S, Cook JM, Mirheydari P, Ecker GF, Sieghart W, Ernst M; Identification of novel positive allosteric modulators and null modulators at the GABA_A receptor α+β- interface. Br J Pharmacol. 2013 May;169(2):371-83. doi: 10.1111/bph.12151.  https://www.ncbi.nlm.nih.gov/pubmed/23472852

   

  9) Khom S, Strommer B, Schöffmann A, Hintersteiner J, ­, Baburin I, Erker T, Schwarz T, Schwarzer C, Zaugg J, Hamburger M, Hering S; GABA_A receptor modulation by piperine and a non-TRPV1 activating derivative. Biochem Pharmacol. 2013 Apr 25; pii: S0006-2952(13)00259-1. doi: 10.1016/j.bcp.2013.04.017.  https://www.ncbi.nlm.nih.gov/pubmed/23623790

   

  8) Takanari H, Nalos L, Stary-Weinzinger A, de Git KC, Varkevisser R, Linder T, Houtman MJ, Peschar M, de Boer TP, Tidwell RR, Rook MB, Vos MA, van der Heyden MA; Efficient and specific cardiac IK1 inhibition by a new pentamidine analogue. Cardiovasc Res. 2013 Apr 25. https://www.ncbi.nlm.nih.gov/pubmed/23625347

   

  7) Varkevisser R, Houtman MJ, Linder T, de Git KC, Beekman HD, Tidwell RR, Ijzerman AP, Stary-Weinzinger A, Vos MA, van der Heyden MA; Structure-activity relationships of pentamidine-affected ion channel trafficking and dofetilide mediated rescue. Br J Pharmacol. 2013 Apr 16 https://www.ncbi.nlm.nih.gov/pubmed/23586323

   

  6)  Ke S, Zangerl EM, Stary-Weinzinger A; Distinct interactions of Na(+) and Ca(2+) ions with the selectivity filter of the bacterial sodium channel Na(V)Ab. Biochem Biophys Res Commun. 2013 Jan 25;430(4):1272-6.  https://www.ncbi.nlm.nih.gov/pubmed/23261433
• 2012

  5) Beyl S, Depil K, Hohaus A, Stary-Weinzinger A, Linder T, Timin E, Hering S.; Neutralisation of a single voltage sensor affects gating determinants in all four pore-forming S6 segments of Ca(V)1.2: a cooperative gating model. Pflugers Arch. 2012 Oct;464(4):391-401. Epub 2012 Sep 2. https://www.ncbi.nlm.nih.gov/pubmed/2294133

   

  4)  Steinkellner T, Yang JW, Montgomery TR, Chen WQ, Winkler MT, Sucic S, Lubec G, Freissmuth M, Elgersma Y, Sitte HH, Kudlacek O. aCaMKII controls the activity of the dopamine transporter: implications for Angelman syndrome. J Biol Chem. 2012 Jul 9. PubMed PMID: 22778257. https://www.ncbi.nlm.nih.gov/pubmed/22778257

   

  3) Bulling S, Schicker K, Zhang YW, Steinkellner T, Stockner T, Gruber CW, Boehm S, Freissmuth M, Rudnick G, Sitte HH, Sandtner W. et al. The Mechanistic Basis for Noncompetitive Ibogaine Inhibition of Serotonin and Dopamine Transporters. J Biol Chem. 2012May 25;287(22):18524-34.  https://www.ncbi.nlm.nih.gov/pubmed/22451652
• 2011

  2) Depil K., Beyl S, Stary-Weinzinger A, Hohaus A, Timin E, Hering S.; Timothy Mutation Disrupts the Link Between Activation and Inactivaiton in Ca(V)1.2 Protein. J Biol Chem. 2011 Sep 9;286(36):31557-64. Epub 2011 Jun 17. https://www.ncbi.nlm.nih.gov/pubmed/21685391

   

  1) Kirsten Knape, Tobias Linder, Peter Wolschann, Anton Beyer, Anna Stary-Weinzinger;In Silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K⁺ Channel. PLoS ONE 6(12): e28778. https://www.ncbi.nlm.nih.gov/pubmed/22194911