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• W2147443001 abstract "blaVEB-1 is an integron-located extended-spectrum β-lactamase gene initially detected in Escherichia coli and Pseudomonas aeruginosa strains from south-east Asia. Several recent studies have reported that VEB-1-positive strains are highly resistant to ceftazidime, cefotaxime and aztreonam antibiotics. One strategy to overcome resistance involves administering antibiotics together with β-lactamase inhibitors during the treatment of infectious diseases. During this study, four VEB-1 β-lactamase inhibitors were identified using computer-aided drug design.The SWISS-MODEL tool was utilized to generate three dimensional structures of VEB-1 β-lactamase, and the 3D model VEB-1 was verified using PROCHECK, ERRAT and VERIFY 3D programs. Virtual screening was performed by docking inhibitors obtained from the ZINC Database to the active site of the VEB-1 protein using AutoDock Vina software.Homology modeling studies were performed to obtain a three-dimensional structure of VEB-1 β-lactamase. The generated model was validated, and virtual screening of a large chemical ligand library with docking simulations was performed using AutoDock software with the ZINC database. On the basis of the dock-score, four molecules were subjected to ADME/TOX analysis, with ZINC4085364 emerging as the most potent inhibitor of the VEB-1 β-lactamase." @default.
• W2147443001 created "2016-06-24" @default.
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• W2147443001 date "2013-04-02" @default.
• W2147443001 modified "2023-10-12" @default.
• W2147443001 title "Homology modeling and virtual screening approaches to identify potent inhibitors of VEB-1 β-lactamase" @default.
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• W2147443001 doi "https://doi.org/10.1186/1742-4682-10-22" @default.
• W2147443001 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3668210" @default.
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