α-Glucosidase Inhibitory Activity of Compounds from the Essential Oil of Leucas lavandulifolia Sm.: Insights from GC-MS Analysis and Molecular Docking Studies

Abstract

Diabetes, a chronic metabolic disorder, characterized by elevated blood sugar levels is a burning issue of the 21st century. This problem can be managed by inhibiting the normal functioning of the α-glucosidase enzyme. This study aims to identify the molecules present in the oil of Leucas lavandulifolia Sm. using GC-MS analysis and to identify potential α-glucosidase inhibitors through computational approaches. The results of GC-MS demonstrated the presence of 28 different phytocompounds. From molecular docking calculations, copaborneol and 3-alpha-hydroxy-manool exhibited binding affinities of -9.2 kcal/mol and -8.7 kcal/mol, respectively, surpassing that of the native ligand (alpha-maltose, -8.6 kcal/mol) and reference drugs (voglibose and miglitol), while methyl 8-pimaren-18-oate showed a binding affinity of -8.4 kcal/mol, comparable to that of the native ligand. The drug-likeness and toxicity prediction from server-based calculations suggested the drug-like properties of hit candidates as their properties were comparable with that of the reference drugs. Thus, after further in silico computation, in vivo, and in vitro experiments, the hit molecules could potentially be used as prospective α-glucosidase inhibitors for diabetes management.