Targeting programmed death ligand 1 for anticancer therapy using computational drug repurposing and molecular simulations.

ABSTRACT: Discovering new drug candidates for complex diseases like cancer is a significant challenge in modern drug discovery. Drug repurposing provides a cost-effective and time-efficient strategy to identify existing drugs for novel therapeutic targets. Here, we exploited an integrated in-silico approach to identify repurposed drugs that could inhibit programmed death-ligand 1 (PD-L1). PD-L1 is a crucial protein that plays a pivotal role in immune checkpoint regulation, making it a potential target for cancer treatment. Using a drug repurposing approach, we combined molecular docking and molecular dynamics (MD) simulations to study the binding efficiency of FDA-approved drug molecules targeting PD-L1. From the binding affinities and interaction analysis of the first screening, several molecules e

SUBMITTER: Khan MS 

PROVIDER: S-EPMC12328757 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature