QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

被引：36

作者：

Chudyk, Ewa I. ^{[1
]}

Limb, Michael A. L. ^{[1
]}

Jones, Charlotte ^{[1
]}

Spencer, James ^{[2
]}

van der Kamp, Marc W. ^{[1
]}

Mulholland, Adrian J. ^{[1
]}

机构：

[1] Univ Bristol, Sch Chem, Ctr Computat Chem, Bristol BS8 1TS, Avon, England

[2] Univ Bristol, Sch Cellular & Mol Med, Bristol BS8 1TD, Avon, England

来源：

CHEMICAL COMMUNICATIONS | 2014年 / 50卷 / 94期

基金：

英国医学研究理事会; 英国工程与自然科学研究理事会; 英国生物技术与生命科学研究理事会; 美国国家卫生研究院;

关键词：

ANTIBIOTIC-RESISTANCE; STRUCTURAL BASIS; KPC-2; INHIBITION; MEROPENEM; INSIGHTS; STRAIN; SME-1; SFC-1;

D O I：

10.1039/c4cc06495j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Carbapenems, 'last resort' antibiotics for many bacterial infections, can now be broken down by several class A beta-lactamases (i.e. carbapenemases). Here, carbapenemase activity is predicted through QM/MM dynamics simulations of acyl-enzyme deacylation, requiring only the 3D structure of the apo-enzyme. This may assist in anticipating resistance and future antibiotic design.

引用

页码：14736 / 14739

页数：4

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