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Molecular docking analyses of thiazolidine-2,4-dione analogues for PPAR-gamma agonism in the search of antidiabetic agents
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1  Mumbai Educational Trust's Institute of Pharmacy, Nashik, India

Published: 31 October 2018 by MDPI in 4th International Electronic Conference on Medicinal Chemistry session Posters

In the present work, molecular docking analyses of few thiazolidinediones into the catalytic domain of protein PPAR-gamma is reported for the discovery of antidiabetic agents. Protein PPARgamma is involved in carbohydrate and fat metabolism hence it will be a useful target for treating type-2 diabetes. With this view, mapping of ligand binding domain of protein PPAR-gamma was carried out using online server such as uniport; pharmacophoric points using co-crystal rosiglitazone were studied. Molecular docking of thiazolidine-2,4-diones was carried out using Vlife MDS suite. Binding energy and interactions such as hydrogen bond, Vander Wall pi stacking and hydrophobic interactions, which happened between ligands and the protein, have been studied. Compounds exhibiting strong affinity and interactions in the pocket where rosiglitazone binds will be taken for wet laboratory synthesis.

Keywords: molecular docking, thiazolidine-2,4-dione, antidiabetic agent