scholarly journals Gastroprotection against Rat Ulcers by Nephthea Sterol Derivative

Biomolecules ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1247 ◽  
Author(s):  
Tarik A. Mohamed ◽  
Abdelsamed I. Elshamy ◽  
Mahmoud A. A. Ibrahim ◽  
Mohamed A. M. Atia ◽  
Rania F. Ahmed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Secondary Metabolites ◽  
Protective Role ◽  
Gastric Ulcers ◽  
Rat Stomach ◽  
Protein Protein Interaction ◽  
Pi3k Signaling Pathway ◽  
Docking Calculations ◽  
In Silico Molecular Docking

Different species belonging to the genus Nephthea (Acyonaceae) are a rich resource for bioactive secondary metabolites. The literature reveals that the gastroprotective effects of marine secondary metabolites have not been comprehensively studied in vivo. Hence, the present investigation aimed to examine and determine the anti-ulcer activity of 4α,24-dimethyl-5α-cholest-8β,18-dihydroxy,22E-en-3β-ol (ST-1) isolated from samples of a Nephthea species. This in vivo study was supported by in silico molecular docking and protein–protein interaction techniques. Oral administration of ST-1 reduced rat stomach ulcers with a concurrent increase in gastric mucosa. Molecular docking calculations against the H+/K+-ATPase transporter showed a higher binding affinity of ST-1, with a docking score value of −9.9 kcal/mol and a pKi value of 59.7 nM, compared to ranitidine (a commercial proton pump inhibitor, which gave values of −6.2 kcal/mol and 27.9 µM, respectively). The combined PEA-reactome analysis results revealed promising evidence of ST-1 potency as an anti-ulcer compound through significant modulation of the gene set controlling the PI3K signaling pathway, which subsequently plays a crucial role in signaling regarding epithelialization and tissue regeneration, tissue repairing and tissue remodeling. These results indicate a probable protective role for ST-1 against ethanol-induced gastric ulcers.

Promising Anti-stroke Signature of Voglibose: Investigation through In- Silico Molecular Docking and Virtual Screening in In-Vivo Animal Studies

2020 ◽  
Vol 20 (3) ◽  
pp. 223-235
Author(s):  
Pooja Shah ◽  
Vishal Chavda ◽  
Snehal Patel ◽  
Shraddha Bhadada ◽  
Ghulam Md. Ashraf
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
In Silico ◽  
Reductase Activity ◽  
Infarct Volume ◽  
Docking Studies ◽  
Serum Glucose ◽  
In Vivo Studies ◽  
In Silico Molecular Docking

Background: Postprandial hyperglycemia considered to be a major risk factor for cerebrovascular complications. Objective: The current study was designed to elucidate the beneficial role of voglibose via in-silico in vitro to in-vivo studies in improving the postprandial glycaemic state by protection against strokeprone type 2 diabetes. Material and Methods: In-Silico molecular docking and virtual screening were carried out with the help of iGEMDOCK+ Pymol+docking software and Protein Drug Bank database (PDB). Based on the results of docking studies, in-vivo investigation was carried out for possible neuroprotective action. T2DM was induced by a single injection of streptozotocin (90mg/kg, i.v.) to neonates. Six weeks after induction, voglibose was administered at the dose of 10mg/kg p.o. for two weeks. After eight weeks, diabetic rats were subjected to middle cerebral artery occlusion, and after 72 hours of surgery, neurological deficits were determined. The blood was collected for the determination of serum glucose, CK-MB, LDH and lipid levels. Brains were excised for determination of brain infarct volume, brain hemisphere weight difference, Na+-K+ ATPase activity, ROS parameters, NO levels, and aldose reductase activity. Results: In-silico docking studies showed good docking binding score for stroke associated proteins, which possibly hypotheses neuroprotective action of voglibose in stroke. In the present in-vivo study, pre-treatment with voglibose showed a significant decrease (p<0.05) in serum glucose and lipid levels. Voglibose has shown significant (p<0.05) reduction in neurological score, brain infarct volume, the difference in brain hemisphere weight. On biochemical evaluation, treatment with voglibose produced significant (p<0.05) decrease in CK-MB, LDH, and NO levels in blood and reduction in Na+-K+ ATPase, oxidative stress, and aldose reductase activity in brain homogenate. Conclusion: In-silico molecular docking and virtual screening studies and in-vivo studies in MCAo induced stroke, animal model outcomes support the strong anti-stroke signature for possible neuroprotective therapeutics.

In vivo analgesic effect of different extracts of Hopea odorata leaves in mice and in silico molecular docking and ADME/T property analysis of some isolated compounds from this plant

2018 ◽  
Vol 30 (1) ◽  
pp. 121-130 ◽  
Author(s):  
Md. Sajjad Ul Hoque ◽  
Mohammed Sohel Chowdhury ◽  
Arkajyoti Paul ◽  
Jackie Barua ◽  
Syeda Sakiatuz Zannat ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Analgesic Activity ◽  
In Silico ◽  
Analgesic Effect ◽  
Ethanolic Extract ◽  
Web Based ◽  
Lipinski’S Rule ◽  
In Silico Molecular Docking ◽  
Hopea Odorata

AbstractBackgroundThe current study evaluates the analgesic effect of different extracts ofHopea odorataleaves in mice followed by molecular docking and absorption, distribution, metabolism, excretion, and toxicity (ADME/T) analysis of isolated compounds derived from the plant with the COX-1 enzyme.MethodsIn the present study, the dried leaves ofH. odoratawere subjected to extraction using methanol, ethanol, and water.In vivoanalgesic activity was evaluated by using the acetic acid-induced writhing test and formalin-induced paw licking test, andin silicomolecular docking and ADME/T study were performed using Schrödinger Maestro (version 11.1) and online-based tools, respectively, on eight isolated compounds.ResultsThe results showed that the methanolic extract of leaves has highest significant dose-dependent analgesic activity at both 200 and 400 mg/kg followed by ethanolic extract of leaves. Among all the compounds, ampelopsin showed the best docking score of −7.055, ensuring strong binding affinity between the ligand and the receptor, and ADME/T analysis using Web-based tools ensures the compound has not violated Lipinski’s rule of five indicating its safety consumption.ConclusionsThe result confirms the analgesic activity ofH. odorataleaves in bothin vivoandin silicoassays. The data support ampelopsin to be a potent analgesic compound worthy of future clinical trials and its “drug-likeliness”

scholarly journals In vitro and in vivo antidiabetic activity, isolation of flavonoids, and in silico molecular docking of stem extract of Merremia tridentata (L.)

2022 ◽  
Vol 146 ◽  
pp. 112611
Author(s):  
Lenh Vo Van ◽  
Em Canh Pham ◽  
Cuong Viet Nguyen ◽  
Ngoc Thoi Nguyen Duong ◽  
Tuong Vi Le Thi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antidiabetic Activity ◽  
Stem Extract ◽  
In Silico Molecular Docking
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