The potential inhibiton against enzymes target type 2 diabetes's pathways of leonuriside via virtual studies

Abstract

Leonuriside (LN) is a natural compound previously purified from Euonymus laxiflorus Champ. and was found as a novel inhibitor of enzyme-targeting type 2 diabetes (T2D) treatment in our early reports via in vitro tests. This study aims to further characterize LN as a potential inhibitor of α-glucosidase and α-amylase and its high possibility of being developed as an antidiabetic drug via in silico studies. The result of the docking study indicated that LN could bind to targeting enzymes α-glucosidase (Q6P7A9) and α-amylase (1SMD) via forming stable complexes with acceptable root mean square deviation (RMSD) values (< 2.0Å) and good binding energy with low docking score (DS) values of -11.3 and -11.9 kcal/mol, respectively. The drug-likeness, and ADMET properties of LN were further investigated. The drug-likeness properties of LN were further investigated. The data of Lipinski’s rule of five analysis and absorption, distribution, metabolism, excretion and toxicity (ADMET)-based pharmacokinetics and pharmacology revealed that LN possesses all the properties fitting the requirement of Lipkin’s Rules and good ADMET properties in the required allotted limitation. The results obtained in this work suggested LN is a potential inhibitor of α-glucosidase and α-amylase and may be developed as a T2D drug.