Hit-based drug discovery on VEGFR-2 inhibitors
Title: Hit-based drug discovery on VEGFR-2 inhibitors
SNIC Project: SNIC 2022/22-611
Project Type: SNIC Small Compute
Principal Investigator: Federico Riu <federico.riu@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2022-06-07 – 2023-07-01
Classification: 10603
Keywords:

Abstract

This project focuses on molecular dynamics calculations for a hit-based drug discovery screening of a set of ligands that are supposed to have antitumor activity, acting as inhibitors of a tyrosine kinase protein, VEGFR2. We want to explore the ligand/protein interactions and compare them to the affinity of a marketed drug for the treatment of renal cell carcinoma (RCC), known to be an active VEGFR2 inhibitor.