Fungal metabolite Ochratoxin A inhibits MrkD1P of multidrug-resistant Klebsiella pneumoniae: Integrated computational and in vitro validation.

ABSTRACT: Multidrug-resistant (MDR) Klebsiella pneumoniae poses a significant global health concern, particularly in hospital setting where it causes severe and hard-to-treat infections. In this study, 329 fungal-derived compounds were screened for their potential to inhibit MrkD1P, a key fimbrial adhesin protein (PDB ID: 3U4K) involved in host tissue adhesion. Molecular docking analysis identified ochratoxin A (- 9.1 kcal/mol), bromadiolone (- 8.6 kcal/mol), and permethrin (- 8.2 kcal/mol) as top-performing candidates, exhibiting strong binding affinities and stable molecular interactions, including hydrogen bonding and hydrophobic contacts. These findings were reinforced by 100-nanosecond molecular dynamics (MD) simulations, which showed sustained ligand-protein stability, particularly for ochrato

SUBMITTER: Roqunuzzaman M 

PROVIDER: S-EPMC12441064 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature