Sankalp Jain
Supervisor: Gerhard Ecker, University of Vienna
Details
Title of the project: Ligand-based and Structure-based Studies to Understand the Molecular Basis of Inhibition of ABC Transporters Expressed in the Liver
Research topic of the student: The topic focused on structure-based drug design studies on three major ABC transporter - BSEP, BCRP, and P-glycoprotein. Main aim is to identify the molecular features responsible for inhibitory activity of ligands at these transporters. In a pioneering work Sankalp docked a large set of BSEP inhibitors into a homology model of the transporter and analysed the protein-ligand interaction fingerprints. This allowed to identify both amino acids and chemical substructures which are triggering interaction. Sankalp also provided a structure-based binding hypothesis for new inhibitors of BCRP synthesized in the lab of Vittorio Pace, and showed that P-glycoprotein shows only minor species differences among human, mouse, and rat with respect to ligand interaction fingerprints.
Publications with Supervisor: https://www.ncbi.nlm.nih.gov/pubmed/
Lab Rotations (2 weeks): Host: Thierry Langer; Subject: Development of Knime nodes/addional functionality in Knime; 05/2017
Place after graduation: PostDoc at the Helmholtz Institute, Munich, GER; since 05/2019: Postdoctoral Research Fellow at National Center for Advancing Translational Sciences (NCATS), Bethesda, MD (USA)
Abstract of the PhD thesis
File size: 192 kB
Alumni brochure contribution by Sankalp Jain
File size: 1.0 MB