Phytochemical Profiling and Structure-Based Computational Characterization of <i>Marrubium vulgare</i> L. Compounds as Hsp90 Modulators.

ABSTRACT: Marrubium vulgare L. is a medicinal plant widely used in traditional medicine, with emerging evidence of anticancer potential. This study investigated its bioactive compounds as inhibitors of Heat Shock Protein 90 alpha (Hsp90α), a molecular chaperone essential for oncogenic protein stability. Organic and aqueous extracts were profiled using high-performance liquid chromatography-mass spectrometry (HPLC-MS), revealing a diverse phytochemical composition. Identified compounds were screened against the full-length crystal structure of Hsp90α using a structure-based computational workflow that included extra-precision and domain-specific molecular docking, molecular dynamics (MD) simulations, and MM/GBSA binding free energy calculations. Pharmacokinetic and toxicity profiles were evalu

SUBMITTER: Zarguan I 

PROVIDER: S-EPMC12733462 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature