Phytochemicals Daturilinol and Withametelin B identified as novel Bcl2 inhibitors via virtual screening and molecular simulations.

ABSTRACT: B-cell lymphoma 2 (Bcl-2) is a crucial regulatory protein involved in the control of apoptosis. Its overexpression in cancer cells facilitates evasion of programmed cell death, contributing to their survival and resistance to chemotherapy. Consequently, Bcl-2 has emerged as a promising drug target in cancer therapy. There is still ongoing research to find potential drug molecules that target Bcl-2 with higher potency, selectivity, and safety profile. This study was carried out by conducting a virtual screening of phytoconstituents from the IMPPAT database that could potentially inhibit the aberrant activity of Bcl-2. We first excluded compounds that did not abide by the Lipinski rule of five based on their physicochemical properties. We also calculated binding affinities, applied PAINS fil

SUBMITTER: Alkhathami AG 

PROVIDER: S-EPMC12474857 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature