DRUG-REPOSITIONING OF THE GALLATE GROUP FROM EGCG FOR THE REPURPOSING
Ramakrishna U. V., Shyam Perugu, S. N. Sinha* and Vakdevi Validandi
Context: Recycling the old drugs to a shelved drug, extending the patient’s life, and creating drug repositioning in an attractive form in modern drug discovery has been our biggest motivation. The identification and targeting of all potential drugs which play crucial role in reuse of known drugs towards achieving new therapeutic indications is the main motivation. Objective: This study aims to bring out drug repositioning and repurposing of EGCG to cure or prevent diseases in large numbers. Methods: EGCG structure was designed in six possible directions. 3-chromanyl gallate was further minimized by applying the steepest descent followed by the conjugate gradient, later charm force field was applied and performed the molecular dynamics. Results: In this study, changing the configuration of the molecule (3-chromanyl Gallate) from 3rd position to 4th position has accounted for significant changes in logP, ClogP, Lipinski rule of 5 and free energy changes. Conclusions: It is from these studies, that this molecule potentially, and predominently leads to its target.
Keywords: EGCG, Gallate Group, Proteasome, Docking, Repositioning, Oxidation.
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