Inhibitability of compounds from Lactuca indica L. towards enzyme -glucosidase based quantum chemical calculation and docking simulation

Abstract

Diabetes causes excessively high blood sugar levels and disrupts metabolism in the body. Inhibiting the α-glucosidase enzyme is one of the treatments for diabetes. In this study, the compounds of Lactuca indica L. in n-hexane extract were screened in silico to identify potential inhibitors of the 3W37 protein of the α-glucosidase enzyme. The n-hexane extract of Lactuca indica L. was obtained, and 11 compounds (1-11) were identified using the GC-MS method. The geometric structures of these compounds were optimized, and their quantum parameters were determined using the natural bond orbital method. Binding sites 1 and 2 of the protein were identified as favorable for molecular docking, and the inhibitory potential of the compounds was ranked in descending order as follows: 3 > 8 > 10 > 5 > 7 > 6 > 11 > 4 > 1 > 9 > 2. These compounds complied with Lipinski’s Rule of Five and exhibit pharmacokinetic and toxicity properties, including good absorption, no hepatic metabolism, renal excretion, and safety for the human body. These results will guide experimental studies to develop new approaches for supporting diabetes treatment.