Comparison of AutoDock and Glide Towards the Discovery of PPAR Agonists

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Gaddipati, Rajyalakshmi, Raikundalia, Gitesh K and Mathai, Michael ORCID: 0000-0001-8783-2122 (2014) Comparison of AutoDock and Glide Towards the Discovery of PPAR Agonists. International Journal of Bioscience, Biochemistry and Bioinformatics, 4 (2). pp. 100-105. ISSN 2010-3638

Abstract

Peroxisome Proliferator Activated Receptors are lipid-sensors and regulate energy metabolism. The agonists of PPARs are of interest to the pharmaceutical industry since they regulate the expression of genes associated with diseases like cancer, diabetes, atherosclerosis and obesity. Synthetic agonists are more likely to cause side effects. Hence eight naturally occuring lipid ligands (tocotrienol α , β , γ and δ , DHA, EPA, 2-Arachidonyl Glycerol and Anandamide) were tested for their ability to act as the agonists of PPARs. DHA and EPA were identified as the dual agonists of PPAR α and γ. DHA and EPA have beneficial health effects in the treatment of cancer, obesity and inflammatory diseases. Two different docking methods Autodock and Glide were performed to compare their suitability for PPARs. Interestingly in both the docking programs the ligands have occupied the same binding pocket confirming the selection of active site. Autodock yielded better results than Glide for PPAR α and γ whereas the performance of Glide was better in case of PPAR δ . --4th International Conference on Bioscience, Biochemistry and Bioinformatics held: Mercure Melbourne Treasury Gardens, Melbourne, 4-5 January, 2014

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Paper originally presented at 4th International Conference on Bioscience, Biochemistry and Bioinformatics held: Mercure Melbourne Treasury Gardens, Melbourne, 4-5 January, 2014

Item type Article
URI https://vuir.vu.edu.au/id/eprint/24359
DOI https://doi.org/10.7763/IJBBB.2014.V4.319
Official URL http://www.ijbbb.org/papers/319-E1007.pdf
Subjects Historical > FOR Classification > 1108 Medical Microbiology
Current > Division/Research > College of Science and Engineering
Keywords agonists of PPARs, autodock, glide, omega 3, fatty acids, alpha, beta, sigma, gamma
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