Computer-aided screening of marine fungal metabolites as potential inhibitors of new Delhi metallo-beta-lactamase-1.

ABSTRACT: New Delhi metallo-beta-lactamase-1 (NDM-1) is a protein produced by bacteria carrying the blaNDM-1 gene, leading to antibiotic resistance, a major global health issue. NDM-1 hydrolyzes nearly all beta-lactam antibiotics, including last-resort carbapenems. Developing effective NDM-1 inhibitors is crucial, as none are currently available for clinical use. This study investigates the potential anti-NDM-1 effects of reported marine fungi-derived metabolites. Two hundred metabolites of fungal origin with antibacterial activity were collected and virtually screened targeting key active site residues of NDM-1. We examined the drug-likeness characteristics, interaction profile, and pharmacophoric features of the shortlisted metabolites followed by molecular dynamic (MD) simulation: RMSF, RMSD, Rg,

SUBMITTER: Shabbir F 

PROVIDER: S-EPMC12485194 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature