Pustaka Ilmiah Universitas Padjadjaran

Abstrak

IN SILICO EVALUATION OF POTENT FOR PPARΓ AGONIST OF LIGNAN DERIVATIVES FROM MYRISTICA FRAGRANS HOUTT SEEDS

Objective: Peroxisome proliferator-activated receptors gamma (PPARy) is a clinically established target for treatment of insulin resistance and has a significant effect to improve the hyperglycemia and insulin resistance condition. In this investigation, lignan derivatives from nutmeg seeds (Myristica fragrans) was evaluated by in silico to know the potency of these compounds. Methods: Molecular docking simulation was performed to screen out that the compounds had potent for PPARy agonist. Autodock 3.0.5 software was employed to dock all ligand against PPARy and the all parameters of dcoking was validated by re-docking co-crystal ligand of (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid (PDB id : 3HOD) against to PPARy. Results: Twenty compounds were favourably docked against PPARy agonist (PDB id: 3HOD). The tail of hydrophobic of lignan compounds also favorable located in “diphenyl pocket” as well as TZD. Conclusion: Macelignan and dihydro-di-isoegeunol (FEB -11.07 and -10.25 kkal/mol, respectively) could compete as agonist PPARy by connecting to network hydrogen bond of His323, Tyr379, and Hist449, also formed hydrogen bond with Ser289 as mention thiazolidinediones (TZD) interacted with PPARy, thus the both compounds might potent as agonist PPARy.