Rational Design and Virtual Screening of Antimicrobial Terpene-Based Leads from <i>Marrubium vulgare</i> Essential Oil: Structure-Based Optimization for Food Preservation and Safety Applications.

ABSTRACT: Pseudomonas aeruginosa elastase LasB accelerates refrigerated food spoilage through proteolytic degradation of muscle and milk proteins. While Marrubium vulgare essential oil terpenes exhibit antimicrobial activity, their weak potency and nonspecificity limit direct food preservation applications. This computational study aimed to rationally redesign terpene scaffolds into predicted selective LasB inhibitors. A virtual library of 635 terpene-peptide-phosphinic acid hybrids (expanded to 3940 conformers) was evaluated using consensus molecular docking (Glide/Flare) against LasB (PDB: 3DBK) and three human off-target proteases. Top candidates underwent duplicate 150 ns molecular dynamics simulations with MM/GBSA binding free-energy calculations. Computational screening identifie

SUBMITTER: Bayoudh A 

PROVIDER: S-EPMC12897207 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature