Molecular Docking Analysis of Leucaena leucocephala and Trigonella foenum-graecum Chemical Constituents on Antidiabetic Macromolecular Targets and Prediction of the Pharmacokinetic Profiles

摘要

Leucaena leucocephala leaves and Trigonella foenum-graecum seeds are reported to have antidiabetic activity. This research studied the interactions of chemical constituent molecules from Leucaena leucocephala and Trigonella foenum-graecum to antidiabetic macromolecules targets namely dipeptidyl peptidase-4 (DPP4), protein tyrosine phosphatase-1B (PTP1B), glucokinase, as well as α-glucosidase, and predicted the pharmacokinetics profiles of active predicted compounds. Molecular docking of all ligands was conducted using AutoDock Vina in PyRx and the results were presented as binding affinity values (kcal/mol) of ligand against protein. Program PyMol were used to visualize the 3D molecular of docked conformation and ligand-protein interaction. The pharmacokinetics profiles were predicted by SwissADME. The result showed that kaempferol-3-O-rutinoside contained in Leucaena leucocephala had best value of binding affinity on protein dipeptidyl peptidase-4 (-9.2 kcal/mol) and α-glucosidase (-8.8 kcal/mol). While luteolin-7- glucoside on protein glucokinase (-9.5 kcal/mol) and tyrosine phosphatase-1B (-9.5 kcal/mol). Kaempferol-3-Orutinoside and luteolin-7-glucoside were predicted to have low gastrointestinal absorption and cross the blood brain barrier.