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Title: An investigation of antidiabetic activities of bioactive compounds in Euphorbia hirta Linn using molecular docking and pharmacophore
Authors: Quy Trinh
Ly Le
Keywords: Diabetes type 2;Euphorbia hirta Linn;Molecular docking;Pharmacophore analysis
Issue Date: 2014
Abstract: Herbal remedies have been considered as potential medication for diabetes type 2 treatment.Bitter melons, onions,orGoryeong Ginsengsare 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 inE. hirta Linnand targeted protein relating diabetes type 2 in human. In view of this, extraction fromE. hirta Linnwas tested if they contained the bioactive compounds. This process involved the docking of 3D structures of those substances (ligand) into targeted proteins: 11-bhydroxysteroid 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 (\-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’’ anda-amyrine,b-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 form-ing between carbonyl oxygen molecules of ligand with free residues in the protein. These pictures of the bonding provide evidence thatE. hirta Linnmay prove to be an effective treatment for diabetes type 2.
Appears in Collections:Bài báo của ĐHQGHN trong Web of Science

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