MOLECULAR DOCKING STUDY OF THE MAJOR COMPOUNDS FROM GARCINIA ATROVIRIDIS ON HUMAN SGLT-2 PROTEIN TRANSPORT USING STRUCTURE-BASED DRUG DESIGN METHOD

Abstract

Objective: The objective of this work was to study the molecular interactions of phytochemicals in Garcinia atroviridis with SGLT-2 protein transport. Methods: Molecular docking simulation using Autodock 4.2 was performed to explore the binding affinity of phytochemicals in Garcinia atroviridis against SGLT-2 protein transport. The structure-based pharmacophore model was derived using LigandScout 4.4 Advanced to investigate the important chemical interactions of the ligands and protein target. The evaluation was conducted based on the free energy binding and visualization in silico. Results: From this study, Myricetin is the most effective compound having similarity of interaction with the amino acid residue, 4 of 5 are hydrogen bond interactions between the amino acid; HIS80, ASN75, TRP291, and LYS321 amino acid interacted with the oxygen as the proton acceptor from benzenes of the Myricetin structure, in addition, Myricetin also has the lower binding energy and inhibition constant (-9.54 kcal/mol and 101.93 nM, respectively) as compared to other compounds. Conclusion: Hence, Myricetin could become the potential compound as an antidiabetic agent in the future with good activity and lower side effects.