Network pharmacology and molecular dynamic simulation integrated strategy for the screening of active components and mechanisms of phytochemicals from Datura innoxia on Alzheimer and cognitive decline

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 17

Published: Jan. 29, 2024

Alzheimer's disease (AD) ranks as the most prevalent neurodegenerative disorder with dementia and it accounts for more than 70% of all cases. Despite extensive reporting on experimental investigation Datura innoxia (DI) its phytochemical components in treatment AD, urgent need elucidation principle multi-mechanism multi-level AD remains. In this research, molecular docking network pharmacology were used to evaluate active compounds targets DI AD. The obtained from Indian Medicinal Plants, Phytochemistry, Therapeutics (IMPPAT) well Traditional Chinese Medicine System Pharmacology (TCMSP) databases. screening includes 28 abundant Swiss Target Prediction database was predict these compounds. GeneCards collect AD-related genes. Both imported into a Venn diagram, overlapped genes identified potential anti-AD targets. results showed that Dinoxin B, Meteloidine, Scopoline, Tropic acid had no effect Furthermore, GO enrichment analysis indicates influences functions biological processes such learning or memory modulation chemical synaptic transmission membrane raft microdomain. KEGG pathway revealed key pathways implicated DI's actions include serotonergic synapse, IL-17 signaling pathway, AGE-RAGE diabetic complications. Based STRING Cytoscape network-analysis platforms, top ten core APP, CASP3, IL6, BACE1, IL1B, ACE, PSEN1, GAPDH, GSK3B ACHE. dynamic simulation two molecules against three target proteins confirmed strong binding affinity stability at docked site. Overall, our findings pave path further research development optimization agents DI.

Language: Английский

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Mechanistic investigation of Kuntai capsule in endometriosis treatment: A network pharmacology, molecular docking, and molecular dynamics simulation approach

Precision medication., Journal Year: 2025, Volume and Issue: unknown, P. 100016 - 100016

Published: March 1, 2025

Language: Английский

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Network pharmacology based virtual screening of Flavonoids from Dodonea angustifolia and the molecular mechanism against inflammation

Saudi Pharmaceutical Journal, Journal Year: 2023, Volume and Issue: 31(11), P. 101802 - 101802

Published: Sept. 28, 2023

Inflammation is a nonspecific immune response against injury caused by harmful agent that strives to restore tissue function and homeostasis. Dodonaea angustifolia L.f. (Sapindaceae) medium-sized shrub used treat variety of diseases in traditional medicine. In the current study, integrated network-pharmacology molecular docking approaches were identify active constituents, their possible targets, signaling pathways, anti-inflammatory effects flavonoids from D.angustifolia. D. ingredients acquired Indian Medicinal Plants, Phytochemistry Therapeutics (IMPPAT), Traditional Chinese Medicine System Pharmacology (TCMSP) databases. The screening included ten most prevalent components, SwissTargetPrediction database was utilized anticipate targets these compounds. Anti-inflammatory genes found using GeneCards database. 175 overlapping discovered as prospective targets. Gene Ontology Kyoto Encyclopedia Genes Genomes (KEGG) enrichment analysis revealed overlapped closely related major pathogenic processes linked inflammation, such organonitrogen compound, protein kinase activity, phosphotransferase pI3k-Akt pathway, metabolic chemical carcinogenesis. Compound-target-pathway, protein-protein interaction networks 6-Methoxykaempferol 5-Hydroxy-7,8 dimethoxyflavone key compounds, AKT1, VEGFA, EGFR Furthermore, followed dynamic (MD) simulation with core proteins fully complemented binding affinity compounds indicated stable complexes at docked site. These findings reveal 's multi-target, multi-compound, multi-pathway strategies inflammation. Our study paved way for further research into mechanism developing -based natural products alternative therapies

Language: Английский

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Network pharmacology analysis and experimental verification of the antithrombotic active compounds of trichosanthis pericarpium (Gualoupi) in treating coronary heart disease

Journal of Ethnopharmacology, Journal Year: 2024, Volume and Issue: 329, P. 118158 - 118158

Published: April 13, 2024

Language: Английский

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Methyl rosmarinate is an allosteric inhibitor of SARS-cov-2 3 C L protease as a potential candidate against SARS-cov-2 infection

Antiviral Research, Journal Year: 2024, Volume and Issue: 224, P. 105841 - 105841

Published: Feb. 24, 2024

Language: Английский

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Study on the mechanism of action of colchicine in the treatment of coronary artery disease based on network pharmacology and molecular docking technology

Frontiers in Pharmacology, Journal Year: 2023, Volume and Issue: 14

Published: June 19, 2023

Objective: This is the first study to explore mechanism of colchicine in treating coronary artery disease using network pharmacology and molecular docking technology, aiming predict key targets main approaches disease. It expected provide new ideas for research on drug development. Methods: Traditional Chinese Medicine Systems Pharmacology Database Analysis Platform (TCMSP), Swiss Target Prediction PharmMapper databases were used obtain targets. GeneCards, Online Mendelian Inheritance Man (OMIM), Therapeutic (TTD), DrugBank DisGeNET utilized gain The intersection two was taken access treatment Sting database employed analyze protein-protein interaction network. Gene Ontology (GO) functional enrichment analysis performed Webgestalt database. Reactom applied Kyoto Encyclopedia Genes Genomes (KEGG) analysis. Molecular simulated AutoDock 4.2.6 PyMOL2.4 software. Results: A total 70 intersecting obtained, there interactions among 50 GO yielded 13 biological processes, 18 cellular components 16 functions. 549 signaling pathways obtained by KEGG results generally good. Conclusion: Colchicine may treat through such as Cytochrome c (CYCS), Myeloperoxidase (MPO) Histone deacetylase 1 (HDAC1). action be related response chemical stimulus p75NTR-mediated negative regulation cell cycle SC1, which valuable further exploration. However, this still needs verified experiments. Future will drugs from these

Language: Английский

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The effect and mechanism of Huangqin-Baishao herb pair in the treatment of dextran sulfate sodium-induced ulcerative colitis

Heliyon, Journal Year: 2023, Volume and Issue: 9(12), P. e23082 - e23082

Published: Nov. 30, 2023

The haungqing (Scutellariae Radix) and baishao (Paeoniae Radix Alba) herb pair (HBHP) is a common prescribed herbal formula or added to other traditional Chinese medicine (TCM) prescriptions treat ulcerative colitis (UC). However, the underlying mechanism unclear.Elucidate efficacy potential of HBHP against UC.First, UC model mice induced by dextran sulfate sodium (DSS) was established. were randomly divided into Control group, DSS SASP group (390 mg/kg), HPHP (1.95 g/kg), with 8 per group. Drugs administrated via oral gavage for 7 days. Then, Disease activity index (DAI), length colon, histopathology, changes in inflammatory cytokines colonic tissues analyzed assess effect on UC. Besides, Network pharmacology applied identify active compounds, core targets treatment UC, corresponding signaling pathways explore mechanisms. Finally, Western blot (WB), immunohistochemistry (IHC) molecular docking performed validate results.HBHP significantly reduced DAI score decreased colon shortening DSS-induced mice. administration able effectively alleviated mucosal ulceration epithelial destruction. In addition, obviously - expressions TNF-α, IL-6, IL-1β (p < 0.05 p 0.01). 35 bioactive compounds 290 related obtained. Among them 3 key (baicalein, panicolin, norwogonin) higher degree values drug-compound-target network 21 hub genes (STAT3, JAK2, SRC, AKT1, PIK3CA, VEGFA, etc.) identified. KEGG enrichment analysis suggested that HBHP's mechanisms mainly involve JAK-STAT pathway. Abnormal activation JAK/STAT believed be involved pathogeneses Notably, WB IHC showed down-regulated protein expression levels p-JAK2 0.05) p-STAT3 JAK2 STAT3 might action HBHP; this possibility also supported docking.HBHP could alleviate reduce tissue inflammation, its primarily achieved inhibiting JAK2/STAT3 Meanwhile, our work revealed combined experimental verification cogent means studying TCM.

Language: Английский

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Combined Synthesis of Cerium Oxide Particles for Effective Anti-Bacterial and Anti-Cancer Nanotherapeutics

International Journal of Nanomedicine, Journal Year: 2022, Volume and Issue: Volume 17, P. 5733 - 5746

Published: Nov. 1, 2022

Kochiae Fructus has been widely used in Chinese Herbal medicine to treat various diseases. We report a rapid and eco-friendly approach for cerium oxide (CeO2) nanoparticles (NPs) synthesis using the extract of medicinally important plant "Kochiae Fructus", synthesized NPs were named KF-CeO2 NPs.Various spectroscopic approaches such as transmission electron microscope (TEM), powder X-ray diffraction (XRD), energy-dispersive X-Ray (EDX) characterize effectively. The antibacterial biofilm inhibition activity against Gram-positive Gram-negative multi-drug resistant (MDR) bacteria was determined serial dilution method XTT assay. assessed anticancer HeLa cancer cells an MTT Cytobiocompatibility two normal cell lines (3T3 hMSC).The average size 11.3 ± 3.9 nm with spherical morphology. demonstrated greater than 95% bactericidal efficacy MDR microorganisms. In addition, strongly suppressed (more 79%) biofilms bacteria, indicating their potential addressing antibiotic resistance issues. Compared CH-CeO2 NPs, they exhibited significant cytotoxic effects (35.60% viability) on cells. shown be highly biocompatible hMSC 3T3 (85.13% 81.17% viability, respectively), suggesting that may employed biological systems.These data indicate are promising alternative treatments MDR. this study will give sustained development enhanced capabilities derived from vital pharmaceutical plants.

Language: Английский

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Identifying potential pharmacological targets and molecular pathways of Meliae cortex for COVID-19 therapy

Frontiers in Immunology, Journal Year: 2023, Volume and Issue: 14

Published: Feb. 2, 2023

Coronavirus disease-19 (COVID-19), caused by SARS-CoV-2, has contributed to a significant increase in mortality. Proinflammatory cytokine-mediated cytokine release syndrome (CRS) contributes significantly COVID-19. Meliae cortex been reported for its several ethnomedical applications the Chinese Pharmacopoeia. In combination with other traditional medicines (TCM), suppresses coronavirus. Due phytoconstituents and anti-inflammatory capabilities, we postulated that could be potential therapeutic treating The active phytonutrients, molecular targets, pathways of have not explored yet COVID-19 therapy. We performed network pharmacology analysis determine phytoconstituents, treatment. 15 phytonutrients 451 their gene targets were retrieved from Traditional Medicine Systems Pharmacology (TCMSP) SwissTargetPrediction website tool, respectively. 1745 COVID-19-related recovered GeneCards. 104 intersection determined performing VENNY analysis. Using DAVID ontology (GO) KEGG pathway enrichment on targets. Cytoscape software, PPI MCODE analyses carried out which resulted 41 anti-COVID-19 core Molecular docking was AutoDock Vina. 10 (AKT1, TNF, HSP90AA1, IL-6, mTOR, EGFR, CASP3, HIF1A, MAPK3, MAPK1), three (the PI3K-Akt signaling pathway, HIF-1 cancer) (4,8-dimethoxy-1-vinyl-beta-carboline, Trichilinin D, Nimbolin B) identified as pathways, key cortex, respectively contribute alleviating further corroborated cortex's may ameliorate disease modulating Hence, this research offers solid theoretic foundation future development therapeutics based cortex.

Language: Английский

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Investigation of the mechanism of action of chemical constituents of celery seed against gout disease using network pharmacology, molecular docking, and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(6), P. 2834 - 2845

Published: May 19, 2023

AbstractAbstractCelery (Apium graveolens L.) has long been considered as a potential herbal medicine for the prevention and treatment of gout. However, relationship between chemical constituents pharmacological activities this medicinal plant not fully investigated yet. Therefore, study aims to apply network pharmacology, molecular docking dynamics explore celery seed its biological effects in Network pharmacology was built analyzed based on data collected from GeneCards, OMIM databases SwissTargetPrediction web server using Cytoscape 3.9.0 software. The GO KEGG pathway analysis targets related gout disease performed ShinyGO v0.75 app. Molecular were carried out Autodock vina NAMD 2.14 software, respectively. identified 16 active compounds thirteen key enrichment suggested that mechanism action might be involved several pathways, notably PI3K-Akt signaling pathway, Ras HIF-1 revealed apiumetin an important plays role effect seed. These results useful select Q-markers control quality products seeds.Communicated by Ramaswamy H. SarmaKeywords: Celery seedgoutnetwork pharmacologymolecular dockingmolecular Disclosure statementThe authors declare they have no known competing fnancial interests or personal relationships could appeared influence work reported paper.Data availability support findings are available corresponding author special request.Additional informationFundingThis research received specific grant any funding agency public, commercial, not-for-profit sectors.

Language: Английский

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