Dataset Information

An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn.

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-? 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 ?-amyrine, taraxerol, 1-O-galloyl-?-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.

SUBMITTER: Nguyen Vo TH

PROVIDER: S-EPMC4990526 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn.

Nguyen Vo T Hoang TH Tran Ngan N Nguyen Dat D Nguyen Dat D Le Ly L

SpringerPlus 20160818 1

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 target ...[more]

PMID: 27588252

Similar Datasets

Project description:Infertility is a well-recognized multifactorial problem affecting the majority of people who struggle with infertility issues. In recent times, among infertility cases, the male factor has acquired importance, and now it contributes to approximately half of the infertility cases because of different abnormalities. In the current study, we used natural phytochemicals as potential drug-lead compounds to target different receptor proteins that are involved in the onset of male infertility. A set of 210 plant phytochemicals were docked counter to active site residues of sex hormone-binding globulin, a disintegrin and metalloproteinase 17, and DNase I as receptor proteins. On the basis of binding scores and molecular dynamics simulation, the phytochemicals tricin, quercetin, malvidin, rhamnetin, isorhamnetin, gallic acid, kaempferol, esculin, robinetin, and okanin were found to be the potential drug candidates to treat male infertility. Molecular dynamics simulation showed tricin as a strong inhibitor of all selected receptor proteins because the ligand-protein complexes remained stabilized during the entire simulation time of 100 ns. Further, an in vivo study was designed to evaluate the effect of tricin in male rats with nicotine-induced infertility. It was explored that a high dose of tricin significantly reduced the levels of alanine transaminase, aspartate transaminase, urea, creatinine, cholesterol, triglyceride, and low-density lipoprotein and raised the level of high-density lipoprotein in intoxicated male rats. A high dose of tricin also increased the reproductive hormones (i.e., testosterone, luteinizing hormone, follicle-stimulating hormone, and prolactin) and reduced the level of DHEA-SO4. The phytochemical (tricin, 10 mg/kg body weight) also showed significant improvement in the histo-architecture after nicotine intoxication in rats. From the current study, it is concluded that the phytochemical tricin could serve as a potential drug candidate to cure male infertility.

Project description:The present study aimed to investigate the physiochemical activities of Senna occidentalis (Linn) roots and phytochemicals as insecticidal (ethyl acetate and methanol) and antidiabetic (ethanolic extract) activities. Physicochemical properties were carried out by using Association of Official Analytical Chemist methods; thin layer chromatography was carried out according to the Stahl method. Larvicidal activity and LD50 were studied against the third instar of Culex quinquefasciatus mosquito larvae to detect and extract toxicity. The ethanolic extracts of the roots were orally tested at the dose 200 mg/kg for the hypoglycemic effect on induced hyperglycemia in normal rats, assessed in the ethanol extract, and were compared with diabetic control and standards glibenclamide 10 mg/kg. Physiochemical parameters showed high rate in the nitrogen-free extract (69.6%), curd fiber (14.5%), crude proteins (8.15%), ether extract (3.75%), and both ash and moisture (2%), and high concentrations values were found in potassium (43 mg/l) followed by phosphorous (28.5 mg/l), calcium (15 mg/l), sodium (3.65 mg/l), and magnesium (0.145 mg/l). In this part, phytochemical compounds showed high amount of alkaloids, triterpene, flavonoids, tannins, sugars, and few amount of anthraquinone glycosides. Thin-layer chromatography (TLC) studies different colored phytochemical constituted with different Rf values. All the spots are colored under UV light, but some are localized colorless after spaying. The ethyl acetate (EtAc) extract showed eight spots, and the methanol (MeOH) extract showed thirteen spots. The larvicidal activity showed that the ethyl acetate extract was safe against mosquito larvae with an LD50 value 1412.54 (p < 0.05), and the methanol extract had moderate larvicidal activity against mosquito larvae with an LD50 value 257.54 (p < 0.05), while the ethanolic extract of Senna occidentalis (L.) causes a favorable hypoglycemic activity when compared to control significant reduction by [53.15%, 32.87%, and 20.94%], respectively, as well as standard glibenclamide. Based on the various data of the physicochemical parameters, TLC spots, and phytochemical compounds of Senna occidentalis root, they could be used as references standards for manufacturing units of Senna occidentalis root larvicidal and antidiabetic drugs.

Project description:BackgroundStaphylococcus aureus has prevailed against the majority of antibiotics currently in clinical use, making it a significant global public health problem. As a safer alternative, bioactive compounds have been explored. Annona muricata has been shown to possess antimicrobial activity. However, there are few reports on the molecular activity of A. muricata bioactive compounds against S. aureus. Thus, this study was aimed at evaluating the antimicrobial activity of its crude extract as well as investigating the potential of its bioactive compounds against the Cap5O capsular polysaccharides (CPS) of S. aureus via molecular docking.MethodsCollection of plant leaves, preparation of extracts, anti-nutrient analysis, phytochemical screening via crude method and gas chromatography-mass spectrophotometer (GC-MS), isolation and characterization of S. aureus and the antimicrobial activity test were all done using standard protocols. Molecular docking was done using the MCULE online tool with emphasis on docking scores, toxicity, and other properties.ResultsCrude screening of the extracts showed the presence of polyphenols, hydroxyanthraquinones, reducing compounds, flavonoids, saponins, glycosides, alkaloids, anthraquinones, phlobatannins and tannins in different concentrations. Anti-nutrient analysis showed the presence of allowable levels of evaluated anti-nutrients. GC-MS revealed a total of twenty-nine (29) bioactive compounds, out of which only 4 (13.80%) docked without toxicity and these were bicyclo[4.1.0]heptan-2-one 6-methyl, trichloromethane, carbonic acid 2-dimethylaminoethyl propyl ester, and 1-methyl-4-phenyl-5-thioxo-1,2,4-triazolidin-3-one on either the NAD-binding or C-terminal substrate binding domain of Cap5O.ConclusionResults obtained show that Cap5O could be a potential drug target for multi-drug resistant S. aureus, however, further studies aimed at evaluating these bioactive compounds individually and in combination are highly needed.

Dataset Information

An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn.

Publications

An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets