Molecular docking, molecular dynamics simulation and MM-PB/GBSA analysis for the inhibition of Klebsiella pneumoniae SHV-1 β-lactamase using antimicrobial peptides defensin VvK1 and snakin-1

Molecular docking, molecular dynamics simulation and MM-PB/GBSA analysis for the inhibition of Klebsiella pneumoniae SHV-1 β-lactamase using antimicrobial peptides defensin VvK1 and snakin-1

This computational study aims to explore the inhibition property of two plant-derived AMPs (antimicrobial peptides), defensin VvK1 and snakin-1, against SHV-1 β-lactamase from Klebsiella pneumoniae by molecular docking, MDS (molecular dynamics simulation) and MM-PB/GBSA (Molecular Mechanics-Poisson-...

Full description

Saved in:
Bibliographic Details
Main Authors: Manisha Mandal, Shyamapada Mandal
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2025-06-01
Series:Biomedical Analysis
Subjects:
SHV-1 β-lactamase
Klebsiella pneumoniae
Antimicrobial peptides
Molecular docking
MM-PB/GBSA binding free energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2950435X25000320
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

http://www.sciencedirect.com/science/article/pii/S2950435X25000320

Similar Items