In-Silico Studies of Antitumor Activity From Red Ginger (Alpinia purpurata Vieill) Bioactive Compounds

Abstract

Many plants from the genus Alpinia are known to have several bioactive compounds that can act as an antitumor in cancer treatments. However, the potency of the bioactive compounds from red ginger as an antitumor agent has not been reported before. This research aims to study the inhibitory activity of several red ginger bioactive compounds against antitumor AKT1 protein through in-silico analysis. In this study, four identified bioactive compounds namely rutin, sitosteryl 3-O-6-palmytoil-β-d-glucoside, kumatakenin, kaempferol-3-o-glucuronide were used as a ligand for molecular interactions. The 3D structure of targetted protein AKT1 (PDB ID: 3O96) was obtained from the PDB database. [6]-shogaol, an antiproliferative and AKT1 inhibitor, was used as a control. In-silico docking analysis is performed in PyRx with the AutoDock Vina program. All bioactive compounds used in this experiment demonstrated good antitumor activity by binding to the inhibitor site of AKT1 protein. Rutin displayed the best potency as an inhibitor to AKT1 with the optimum binding energy of 11,3 kcal/mol as compared to control with -7,4 kcal/mol. These results suggest that bioactive compounds from red ginger may have the potency as an antitumor and can be developed to treat cancer.