Reinstating apoptosis using putative Bcl-xL natural product inhibitors: Molecular docking and ADMETox profiling investigations.

ABSTRACT:

Objectives

While a fine balance in the pro-apoptotic and anti-apoptotic family members of the B-cell lymphoma-2 (Bcl-2) protein family represents a normal signaling profile, a tilt in balance towards anti-apoptotic family members has fortified different forms of cancers with survival advantage and resistance against treatment. Induction of apoptosis is a key therapeutic approach in cancer drug discovery, and the inhibition of the anti-apoptotic B cell lymphoma extra-large (Bcl-xL) is a long-standing clinical target for cancer therapy. In this study, we combined computer-aided approaches to report putative binders for this target.

Methods

Before our virtual screening campaign, we conducted a redocking experiment strategy of the x-ray bound inhibitor of the Bcl-xL protein with

SUBMITTER: Boyenle ID 

PROVIDER: S-EPMC9906007 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature