Salmataj, S A and Nayek, Upendra and Kamath, Shobha and Salam, Abdul Ajees Abdul (2021) Structure-based approach for drug discovery: In-silico molecular modelling and docking studies of tumor suppressor protein p53 with berberine, gallic acid, rutin and mangiferin. Current Topics in Peptide & Protein R e s e a r c h. ISSN 0972-4524

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Abstract

p53, a tumor suppressor protein has a prominent role in forestalling tumor development and advancement through its involvement in cell division control and initiation of apoptosis. Hence p53 is an attractive drug target. Some alkaloids, xanthones and nutraceuticals have anticancer activities. Herein, berberine, gallic acid, rutin and mangiferin were evaluated for their binding efficiency and identification of active drug binding sites. p53 plays an important role in cell cycle regulation. Berberine, gallic acid, rutin and mangiferin were screened for binding residues and possible interaction with p53 (PDB ID- 2VUK). The MOL2 form of selected structures was developed by running Open Babel software. Depending on the binding affinity values the models were selected and executed

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