An investigation of antidiabetic activities of bioactive compounds in Euphorbia Hirta Linn using Molecular Docking and Pharmacophore

Abstract

Herbal remedies have been considered as potential medication for diabetes type 2 treatment.Bitter melons, onions, or Goryeong Ginsengs arepopular herbals and their functions in diabetes patientshave been well documented. Recently, the Euphorbia hirta has been shown to have strong affects on diabetes in mice, however, there has been no research clearly indicatingwhat the active compound is. The main purpose of the current study was thereforeto evaluate whether a relationship exists between various bioactive compounds in Euphorbia Hirta Linn and targeted protein relating diabetes type 2 in human. In view of this,extraction from E.Hirtawas tested if they contained the bioactive compounds. This process involved the docking of3D structures of those substances (ligand) into targeted proteins: 11-β hydroxysteroid dehydrogenase type 1 (11β-HSD1), Glutamine: fructose-6-phosphate amidotransferase (GFPT or GFAT), Protein Phosphatase (PPM1B) and Mono-ADP-ribosyltransferase sirtuin-6 (SIRT6). Then, LigandScout was applied to evaluate the bond formed between ligand and the binding pocket in the protein.These test identified ineight substances with high binding affinity (<-8.0 kcal/mol) to all four interested proteins of this article. The substances are quercetrin, rutin, myricitrin, cyanidin 3,5-O-diglucoside, pelargonium 3,5- diglucose in “flavonoid family” and alpha-amyrine, beta-amyrine, taraxerol in “terpenes group”. The result can be explained by the 2D picture which showedhydrophobic interaction, hydrogen bond acceptor and hydrogen bond donor forming between carbonyl oxygen molecules of ligand with free residues in the protein. These pictures of the bonding provide evidence thatEuphorbia Hirta Linnmay prove to be an effective treatment for diabetes type 2. Keywords: Diabetes type 2, ligand, receptor, docking.