<i>In silico</i> repurposing of FDA-approved drugs against MEK1: structural and dynamic insights into lung cancer therapeutics.

ABSTRACT: The dual specificity mitogen-activated protein kinase kinase 1 (MEK1) is a critical node in the RAS-RAF-MEK-ERK signaling pathway, frequently dysregulated in cancers due to mutations in upstream regulators. Despite the development of MEK inhibitors, challenges such as on-target toxicities and drug resistance persist that emphasize the need for novel therapeutic strategies. Drug repurposing offers a fast and cost-effective alternative by leveraging existing FDA-approved compounds with established safety profiles. This study employed computational approaches to identify repurposed MEK1 inhibitors through structure-based virtual screening of 3,500 FDA-approved drugs. The MEK1 crystal structure was subjected to molecular docking using InstaDock, followed by biological activity prediction, inte

SUBMITTER: Khan MS 

PROVIDER: S-EPMC12426037 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature