Studi Penambatan Molekuler Senyawa Tectoquinone Terhadap Enzim α-Glukosidase

Abstract

The investigation focused on conducting an in silico screening of chemical compounds isolated from Syzygium oblanceolatum (C.B.Rob) to identify potential bioactive compounds that could act as inhibitors of α-Glucosidase. This screening involved tectoquinone as the potential inhibitor for α-Glucosidase and employed the Autodock Vina Docking process. The target enzyme, α-Glucosidase, was used as the receptor with 20 binding sites on the enzyme receptor 1LWJ and the Autodock Vina program was utilized for this purpose. The values of ∆Gbind and the lowest RMSD were determined for each of the 20 targeted binding sites on 1LWJ, representing the free energy change (∆G) resulting from the docking. The docking results demonstrated that the free energy change (∆G) for the 20 targeted binding sites ranged from -6.346 kcal/mol to -9.720 kcal/mol. The most favorable free energy change (∆G) was observed at the 16th binding site with a value of -9.720 kcal/mol, while the highest was recorded at the 18th binding site with a value of -6.346 kcal/mol.