In Silico Screening of Chemical Compound Activity as an α-Glucosidase Inhibitor from Sweet Flag Rhizome (Acorus calamus L.)

Abstract

The research on screening in silico of the chemical of Acorus calamus L. as an inhibitor of α-glucosidase has been conducted.  This research aims to obtain an active chemical compound towards Acorus calamus L., which is potentially be inhibitor of α-glucosidase using the screening method in silico. The docking process was employed using 28 chemical compounds in the Acorus calamus L. as the ligand to the inhibitor α-glucosidase, becoming the target receptor using PyRx and ArgusLab programs. The chemical compound model of Acorus calamus L was obtained from Take Out “Jamu" KnapSack. Whereas the enzyme model of α-glucosidase was obtained from the Protein Data Bank (PDB) with the enzyme code ILWJ. Each compound, which has been docked using enzyme α-glucosidase taken from the free energy changing ΔG as the docking result, and the visualization of the docking result was conducted using the PyMol program. The evaluation result of AG indicated that 28 chemical compounds of Acarus calamus have potential as inhibitors of α-glucosidase, where Delta-Cardinene, with the lowest change, had the most potential. The approximate free energy change (ΔG) was -8.50 kcal/mol in the PyRx and -9.53 kcal/mol in the ArgusLab program.