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Structure-Based Screening of Non-?-Lactam Inhibitors against Class D ?-Lactamases: An Approach of Docking and Molecular Dynamics.

ABSTRACT: The manifestation of class D ?-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-?-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.

SUBMITTER: Gupta D 

PROVIDER: S-EPMC7191842 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Structure-Based Screening of Non-β-Lactam Inhibitors against Class D β-Lactamases: An Approach of Docking and Molecular Dynamics.

Gupta Divya D   Singh Aditi A   Somvanshi Pallavi P   Singh Ajeet A   Khan Asad U AU  

ACS omega 20200401 16

The manifestation of class D β-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-β-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 serin  ...[more]

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