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Designing a novel β-lactamase inhibitor by using QSAR and docking studies
S. Esther Priyadharshini, , B. Ramesh
Published in IJPPS
2014
Volume: 6
   
Issue: 4
Pages: 516 - 523
Abstract
Objective: Betalactamase is an enzyme secreted by gram negative bacteria, which is responsible for their resistance activity against betalactam antibiotics. Classic inhibitors for betalactamase with less efficiency have been reported. Hence it is of interest to identify new inhibitors. Methods: Using the structure of known inhibitors as query in pubchem structural search 1516 compounds have been identified and subjected for QSAR studies. It is done with hope to find novel inhibitors with better activity and lesser side effects. Along with the known inhibitors, 24 lead compounds obtained by QSAR studies were docked with β-lactamase. Results: The results clearly showed that the Compound CID- 4964348 showed higher binding affinity in comparison to known inhibitors and other 23 lead compounds. Also the binding pocket of this lead compound is different, while all 3 known inhibitors bind to the same pocket. Conclusion: Compound CID- 4964348 should be tested for in vitro and in vivo activities in future for consideration as effective β-lactamase inhibitor.
About the journal
JournalInternational Journal of Pharmacy and Pharmaceutical Sciences
PublisherIJPPS
ISSN09751491