Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 21, Pages 14482-14490Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp01670d
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Funding
- Department of Biotechnology, India
- IIT Kanpur
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Avibactam is one of the promising next generation -lactamase inhibitors due to its exceptional inhibition against wide-spectrum serine -lactamases. The unusual reversible acylation mechanism has particularly gained interest to explain the inhibition mechanism of avibactam. We explore the mechanism of acylation and deacylation involving avibactam in class-C -lactamases (CBLs) through hybrid quantum mechanical/molecular mechanical (QM/MM) enhanced sampling molecular dynamics (MD) simulations. Based on these computations, we probe the kinetic stability of the acyl-enzyme complex formed by avibactam and CBLs, thereby gaining molecular level insights into the avibactam-mediated inhibition of CBLs.
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