Sruthi N, Nithyasree R, Sathya A
Molecular docking has become an increasingly important tool for drug discovery. The molecular docking approach can be used to model the interaction between a small molecule and a protein at the atomic level, which allow us to characterize the behavior of small molecules in the binding site of target proteins as well as to elucidate fundamental biochemical processes. The present work was aimed to reposition the drug molecules for therapeutic effects other than their approved activity. The target site was Penicillin binding protein 1A. Swiss similarity online platform was used for the shape based virtual screening of FDA approved drugs. PyRx tool was used for molecular docking of all the screened drugs and the binding pocket of the target protein was confirmed from CASTp online tool. Gephi tool was used for the designing of pharmacogenomics network. The repositioned drug interaction was different from the original interactions and the properties were studied from the network model.
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