Online ISSN: 2515-8260

Keywords : PPAR-γ


Binding Affinity Of Omega 3 Fatty Acid As An Agonist PPAR- And GPR120 Receptor For Obesity Using Molecular Docking And ADME Prediction

Ginna Megawati; Dewi M.D Herawati; Ida Musfiroh

European Journal of Molecular & Clinical Medicine, 2020, Volume 7, Issue 10, Pages 1686-1695

Obesity is a complex disease involving excessive amounts of body fat due to problems with lipid metabolism and catalysis by PPARγ and GPR120. It is currently known that full-agonist drugs PPRγ have cardiovascular side effects and are closely related to lipid metabolism by GPR120. The selected of omega-3 derivative compounds is based on an important role in morphological, biochemical, molecular brain development and has been shown to control body weight by reducing body fat accumulation. The aim of this study was to obtain information regarding the binding affinity of 9 selected compounds from omega-3 to PPARγ and GPR120 either as full agonist or partial agonist by showing that these compounds using absorption and distribution prediction (ADME) sufficiently reasonable. Docking analysis was performed using Auto Dock 4.2, and ADME prediction using PreADMET software. The results showed that DPA and DHA have most higher binding affinity of molecular docking at the active site of the partial agonis and full agonist for PPARγ with free energy -9.26 kcal/mol and -8.92, respectively. DPA showed capabilities as partial agonist is characterized by a hydrogen bond in the form of Ser342 such as telmisartan, while DHA has a similar hydrogen bond in the form of Ile281 such as rosiglitazone. Whereas the results for GPR120 showed that DHA, EPA, and ETA compounds had good potential activity as agonists by binding to the same amino acid residues Arg327 and Tyr146, and the compounds have the lowest bond energies were -9.4, -8.72 and -8.15 kcal/ mol, respectively compared to the neurotensin ligand is -6.31 kcal/mol. All compounds meet absorption and distribution parameters, so that the selected compounds have the potential to prevent obesity through PPARγ and GPR120