A new insight for the screening of potential β-lactamase inhibitors

Vijai Singh; Dharmendra Kumar Chaudhary

doi:10.1101/005181

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bioRxiv · 10.1101/005181

A new insight for the screening of potential β-lactamase inhibitors

Vijai Singh·Dharmendra Kumar Chaudhary

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Abstract

The {beta}-lactamase produces by Aeromonas hydrophila which enables to hydrolyze and inactivate {beta}- lactam ring of antibiotics. The homology modeling was used to generate the 3-D model of {beta}-lactamase by using known template 3-D structure. The stereochemical quality and torsion angle of 3-D model were validated. Total eleven effective drugs have been selected and targeted the active amino acid residues in {beta}-lactamase. The drugs were derivative of {beta}-lactam ring antibiotics and screening was made by docking. Out of 11 drugs, 3 drugs (Ampicillin, Astreonam and Sultamicillin) were found to be more potent on the basis of robust binding energy between protein-drug interactions. Additionally, homology of {beta}-lactamase of A. hydrophila resembled with other pathogenic bacteria that used for phylogeny analysis. These findings suggest a new insight for better understanding and useful for designing of novel potent drugs.

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Vijai Singh, Dharmendra Kumar Chaudhary. 2014-05-14. A new insight for the screening of potential β-lactamase inhibitors. https://doi.org/10.1101/005181

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