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 an d 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. Int erestingly 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. 

Index Terms—Agonists of PPARs, autodock, glide, omega 3 fatty acids.

Rajyalakshmi Gaddipati and Gitesh K. Raikundalia are with the College of Engineering and Science, Victoria University, Melbourne, Australia (e-mail: rajyalakshmi.gaddipati@live.vu.edu.au, gitesh.raikundalia@vu.edu.au).
Michael L. Mathai is with the College of Health and Biomedicine, Victoria University, Melbourne, Australia (e-mail: michael.mathai@vu.edu.au).

 

Cite: Rajyalakshmi Gaddipati, Gitesh K. Raikundalia, and Michael L. Mathai, "Comparison of AutoDock and Glide towards the Discovery of PPAR Agonists," International Journal of Bioscience, Biochemistry and Bioinformatics vol. 4, no. 2, pp. 100-105, 2014.