Discovery of potential WEE1 inhibitors via hybrid virtual screening.

ABSTRACT: G₂/M cell cycle checkpoint protein WEE1 kinase is a promising target for inhibiting tumor growth. Although various WEE1 inhibitors have entered clinical investigations, their therapeutic efficacy and safety profile remain unsatisfactory. In this study, we employed a comprehensive virtual screening workflow, which included Schrödinger-Glide molecular docking at different precision levels, as well as the utilization of tools such as MM/GBSA and Deepdock to predict the binding affinity between targets and ligands, in order to identify potential WEE1 inhibitors. Out of ten molecules screened, 50% of these molecules exhibited strong inhibitory activity against WEE1. Among them, compounds 4 and 5 showed excellent inhibitory activity with IC₅₀ values of 1.069 and 3.77 nM res

SUBMITTER: Jin T 

PROVIDER: S-EPMC10740156 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature