Identification of Potential Inhibitors of Three NDM Variants of Klebsiella Species from Natural Compounds: A Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Study.

Nakul Neog Minakshi Puzari Pankaj Chetia

Published in: Current computer-aided drug design (2024)

The study suggests that Budmunchiamine-A and Rhamnocitrin are potential inhibitors of NDM-6 and NDM-9, respectively, and may pave a path for in-vivo and in-vitro studies in the future.

Keyphrases

molecular docking
molecular dynamics simulations
klebsiella pneumoniae
escherichia coli
gene expression
copy number
risk assessment