Abstract
Herbal medicines have become strongly preferred treatment to reduce the negative impacts of diabetes mellitus (DM) and its severe complications due to lesser side effects and low cost. Recently, strong anti-hyperglycemic effect of Euphorbia thymifolia Linn. (E. thymifolia) on mice models has reported but the action mechanism of its bioactive compounds has remained unknown. This study aimed to evaluate molecular interactions existing between various bioactive compounds in E. thymifolia and targeted proteins related to Type 2 DM. This process involved the molecular docking of 3D structures of those substances into 4 targeted proteins: 11-β hydroxysteroid dehydrogenase type 1, glutamine: fructose-6-phosphate amidotransferase, protein-tyrosine phosphatase 1B and mono-ADP-ribosyltransferase sirtuin-6. In the next step, LigandScout was applied to evaluate the bonds formed between 20 ligands and the binding sites of each targeted proteins. The results identified seven bioactive compounds with high binding affinity (<−8.0 kcal/mol) to all 4 targeted proteins including β-amyrine, taraxerol, 1-O-galloyl-β-d-glucose, corilagin, cosmosiin, quercetin-3-galactoside and quercitrin. The pharmacophore features were also explained in 2D figures which indicated hydrophobic interactions, hydrogen bond acceptors and hydrogen bond donors forming between carbonyl oxygen molecules of those ligands and active site residues of 4 targeted protein.Graphical abstract Euphorbia thymifolia Linn. is a small prostrate herbaceous annual weed that can positively impact on reducing hyperglycemic effect. In order to clearly understand about molecular level of the its bioactive compounds, in silico approach is performed
Highlights
Euphorbia thymifolia is a small prostrate herbaceous annual weed which is abundant in waste places and open grasslands and distributes in most Asian countries
The objective of this study was to display a range of bioactive compounds from all three families and determine if and how they interact with proteins that is important to Type 2 Diabetes mellitus (DM) (Muthumani et al 2016, Prasad and Bisht 2011, PROTA 2008) (Table 2)
Free energy binding of bioactive compound to targeted proteins The line chart (Fig. 1) showed the binding capacity of all three family bioactive compounds: tannin, flavonoid and terpenoid in E. thymifolia on 4 proteins related to Type 2 DM in humans
Summary
Euphorbia thymifolia is a small prostrate herbaceous annual weed which is abundant in waste places and open grasslands and distributes in most Asian countries. This medicinal plant has been studied for many bioactivities and therapeutic effects such as anti-microbial effect (Killedar et al 2011), bronchial asthma (Sharma and Tripathi 1984) and the anti-hyperglycemic effect of Euphorbiaceae family has been fully reviewed (Bnouham et al 2006). Many efforts to figure out the effective treatments for Type 2 DM have been increased. Losing weight and doing exercise have been highly recommended as two major non-drug therapies to increase insulin sensitivity. In 2005, Fraga investigated that the intake of dark chocolate which was a rich source of flavonols could decrease blood pressure and improved insulin sensitivity in healthy persons (Fraga 2005)
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