In Silico Molecular Docking Studies of Phytocompounds From Coleus Amboinicus Against Glucokinase

Abstract

Diabetes is one of the most prevalent metabolic illnesses that can be fatal, and it is the ninth-largest cause of mortality worldwide. Even though there are effective hypoglycemic medications available for the treatment of diabetes, researchers continue to look for a medication that is more effective and has fewer adverse effects by focusing on various metabolic components such as enzymes, transporters, receptors. The enzyme Glucokinase (GCK), which is present mainly in the liver and beta cells of the pancreas, is involved in maintaining blood glucose homeostasis. Hence, the present in silico study is designed to determine the interaction between GCK and compounds (ligands) of Coleus amboinicus. In the current docking investigation, we discovered that important residues, including ASP-205, LYS-169, GLY-181, and ILE-225, significantly influence in ligand binding affinity. Docking tests of these compounds with target proteins revealed that this is a suitable molecule that docks well with the target of diabetes treatment. In conclusion, we believe that the compounds of caryophyllene have anti-diabetic activity based on the present study.

Keywords: coleus amboinicus; diabetes mellitus; glucokinase; molecular docking; torbangun.

Figure 1. Molecular interaction of glucokinase with (Figure 1A) Caryophyllene_oxide; (Figure 1B) beta-Caryophyllene; (Figure 1C) Thymol; (Figure 1D) beta-Selinene

Figure 2. Molecular surface representation of glucokinase with selected compounds: beta-Caryophyllene (red), beta-Selinene (blue), Caryophyllene_oxide (Yellow), Thymol (Pink)