Structure Based Drug Design Studies on Heteroaryl Propanoic Acid Derivatives as PPARγ Agonists


Affiliations

  • Translational Research Institute of Molecular Sciences (TRIMS), Visakhapatnam, 530017, India

Abstract

Peroxisome proliferator-activated receptors (PPARs) are a group of nuclear receptor proteins. Docking studies are based on several factors. Among 15 entries of PPARγ, 2Q6S was taken for docking analysis, as it showed 418 most favored regions, 35 in additionally allowed region and none of the residue in disallowed regions. To carry out drug designing, molecules were considered from the literature in which substitution of R1 position with dihydrofuryl reported to have high dock score (-14.98 Kcal/mol) than the remaining analogues, with better geometry and interactions. Hence docking analysis using heteroaryl propionic acid derivatives as anti-diabetic agents suggest the reproducibility of active molecules being predicted by computational docking studies using Auto dock software.

Keywords

PPAR gamma, Propionic Acid, Docking, AutoDock.

Subject Discipline

Pharmacy and Pharmacology

Full Text:

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http://www.rcsb.org/pdb/explore/explore.do?structureId=2Q6S

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