An investigation of antidiabetic activities of bioactive compounds in Euphorbia hirta Linn using molecular docking and pharmacophore

Herbal remedies have been considered as potential medication for diabetes type 2 treatment. Bitter melons, onions, or Goryeong Ginsengs are popular herbals and their functions in diabetes patients have been well documented. Recently, the Euphorbia hirta has been shown to have strong effects on diabetes in mice, however, there has been no research clearly indicating what the active compound is. The main purpose of the current study was therefore to evaluate whether a relationship exists between various bioactive compounds in E. hirta Linn and targeted protein relating diabetes type 2 in human. In view of this, extraction from E. hirta Linn was tested if they contained the bioactive compounds. This process involved the docking of 3D structures of those substances (ligand) into targeted proteins: 11-β hydroxysteroid dehydrogenase type 1, glutamine: fructose-6-phosphate amidotransferase, protein phosphatase, and mono-ADP-ribosyltransferase sirtuin-6. Then, LigandScout was applied to evaluate the bond formed between ligand and the binding pocket in the protein. These test identified in eight substances with high binding affinity (O-diglucoside, pelargonium 3,5-diglucose in “flavonoid family” and α-amyrine, β-amyrine, taraxerol in “terpenes group.” The result can be explained by the 2D picture which showed hydrophobic 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 that E. hirta Linn may prove to be an effective treatment for diabetes type 2.