Probing the role of zinc ion in metallo-β-lactamase inhibitor binding by using multiple molecular dynamics simulations

Probing the role of zinc ion in metallo-β-lactamase inhibitor binding by using multiple molecular dynamics simulations

The hydrolysis of the β-lactam ring of antibiotics mediated by Verona Integrin-encoded metallo-β-lactamase 2 (VIM-2) in the presence of two zinc ions (Zn1 and Zn2) leads to significant resistance toward β-lactam antibiotics. Here, multiple molecular dynamics (MD) simulations were performed on two sy...

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Bibliographic Details
Main Authors: Guodong Zheng, Wuxia Liu, Yining Kang, Bing Xu, Xiaoou Qiu, Tingting Du, Shenqian Xu, Ruohua Chen, Hui Cheng, Chen Cai
Format: Article
Language:English
Published: Elsevier 2025-05-01
Series:Results in Chemistry
Subjects:
Metallo-β-lactamase
Molecular dynamics simulations
Conformational dynamics
Antibiotics resistance
Dynamical cross-correlation matrix
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625001547
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