Sankalp Jain

Supervisor: Gerhard Ecker, University of Vienna


Title of the project: Ligand-based and Structure-based Studies to Understand the Molecular Basis of Inhibition of ABC Transporters Expressed in the Liver

Finishing date: 11/2018 

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:

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

 Alumni brochure contribution by Sankalp Jain