02062nas a2200217 4500008004100000245011800041210006900159260001400228300001200242490000700254520137300261653002001634653005001654653002301704653002201727100001901749700001901768700000501787700001701792856003501809 2018 eng d00aMolecular Dynamic Simulation of Hydroxymethylglutaryl-CoA Reductase Inhibitors from Gnetum gnemon L. Seed Extract0 aMolecular Dynamic Simulation of HydroxymethylglutarylCoA Reducta cJune 2018 a793-7970 v103 a

Objective: Gnetum gnemon L. (melinjo) seed extract contained trans-resveratrol which has been shown to inhibit hydroxymethylglutaryl-CoA (HMG-CoA) reductase. Therefore it has a potent activity for lowering blood cholesterol. This study was carried out to determine the molecular dynamics simulation of HMG-CoA reductase inhibitors from Gnetum gnemon L. seed extract. Methods: Molecular dynamics simulation using AMBER was used. The simulation was set at 300 K as default temperature and 310 K, average human body temperature. The main parameters of this study were ligand-residue interaction, binding affinity, root mean square deviation (RMSD), root mean square fluctuation (RMSF), hydrogen bonds analysis, molecular mechanics Poisson Boltzmann surface area (MMPBSA), and molecular mechanics generalized born surface area (MMGBSA). Results: In the simulation study, trans-resveratrol, trans-piceid, gnemonol M, gnemonoside B, viniferin and gnetin C had shown lower energy than HMG (PDB ID: MAH), the substrate of HMG-CoA Reductase. Free energy binding obtained from simulation was between 11.1 to -31.38 kcal/mol. Conclusion: The simulation at 310 K was preferable than 300 K as more interactions were performed and higher affinity was obtained.

10aGnetum gnemon L10aHydroxymethylglutaryl-CoA reductase inhibitor10aMolecular dynamics10aTrans-resveratrol1 aArtha, Yuditya1 aArrahman, Arif1 a1 aYanuar, Arry uhttp://fulltxt.org/article/672