SUPR
Hit-based drug discovery on VEGFR-2 inhibitors
Dnr:

NAISS 2023/22-731

Type:

NAISS Small Compute

Principal Investigator:

Federico Riu

Affiliation:

Uppsala universitet

Start Date:

2023-07-03

End Date:

2024-08-01

Primary Classification:

10603: Biophysics

Webpage:

Allocation

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.