Sri Rahayu Lestari, Alif Rofiqotun Nurul Alimah, Betty Lukiati
High fat diet including consume junk food as a habit can trigger metabolic disorder and surging cholesterol level caused by hypercholesterolemia. Single bulb garlic (SBG) (Allium sativum) is an alternative treatment which mostly used by societies to treat various diseases due to its organo-sulphur compounds content. Organo-sulphur content in SBG has a higher sulphur value than regular garlic sold in a conventional market. The aim of this research was to predict the potential of SBG's active compounds as a drug candidate for cholesterol reduction through molecular docking techniques with in silico methods. The docking was demonstrated by an interaction between SBG compound, native ligands and Simvastatin into HMG-CoA reductase enzyme. All compounds in 3D structure were retrieved from PubChem, while the enzyme was downloaded from PDB. Entire components were docked with a specific grid adjusted in AutoDock Vina in PyRx 0.8, then visualized by PyMOL and Discovery Studio. The results of this study indicate that native ligands and SBG compound bound in the same pocket with Simvastatin in HMG-CoA reductase enzyme besides Allyl methyl sulfide. Based on molecular docking results, Kaempferol has the lowest binding affinity value than Simvastatin (-7.8 kcal/mol). Furthermore, the SBG compound could forecast as a competitive inhibitor against Simvastatin in the HMG-CoA enzyme. © 2021 Author(s).
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Jl. Semarang 5, Malang, 65145, Indonesia; Post Graduate Program, Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, Indonesia
