Journal
ACS OMEGA
Volume 5, Issue 16, Pages 9356-9365Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.0c00356
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Funding
- Department of Biotechnolgy, Ministry of science and technology, Government of India
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The manifestation of class D beta-lactamases in the community raises significant concern as they can hydrolyze carbapenem antibiotics. Hence, it is exceptionally alluring to design novel inhibitors. Structure-based virtual screening using docking programs and molecular dynamics simulations was employed to identify two novel non-beta-lactam compounds that possess the ability to block different OXA variants. Furthermore, the presence of a nonpolar aliphatic amino acid, valine, near the active site serine, was identified in all OXA variants that can be accounted to block the catalytic activity of OXA enzymes.
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