Advanced network pharmacology and molecular docking-based mechanism study to explore the multi-target pharmacological mechanism of Cymbopogon citratus against Alzheimer's disease

South African Journal of Botany, Journal Year: 2024, Volume and Issue: 165, P. 466 - 477

Published: Jan. 11, 2024

Language: Английский

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Elucidating the anti-cancer potential of Cinnamomum tamala essential oil against non-small cell lung cancer: A multifaceted approach involving GC-MS profiling, network pharmacology, and molecular dynamics simulations

Heliyon, Journal Year: 2024, Volume and Issue: 10(6), P. e28026 - e28026

Published: March 1, 2024

Cinnamomum tamala (Buch.-Ham.) T.Nees & Eberm., or Indian Bay Leaf, is a well-known traditional ayurvedic medicine used to treat various ailments. However, the molecular mechanism of action essential oil (CTEO) against non-small cell lung cancer (NSCLC) remains elusive. The present study aims decipher targets and CTEO in treating NSCLC. GC-MS analysis detected 49 constituents; 44 successfully passed drug-likeness screening were identified as active compounds. A total 3961 4588 anti-NSCLC-related acquired. JUN, P53, IL6, MAPK3, HIF1A, CASP3 determined hub genes, while cinnamaldehyde, ethyl cinnamate acetophenone core Enrichment revealed that mainly involved apoptosis, TNF, IL17, pathways MAPK signalling pathways. mRNA expression, pathological stage, survival analysis, immune infiltrate correlation genetic alteration genes carried out. Kaplan-Meier overall (OS) curve HIF1A are linked worse Lung Adenocarcinoma (LUAD) patients compared normal patients. Ethyl cinnamaldehyde showed high binding energy with MAPK3 formed stable interactions during dynamic simulations for 100 ns. MM/PBSA van der Waals (VdW) contributions predominantly account significant portion compound within pocket MAPK3. Density functional theory most reactive least compound. exhibited selective cytotoxicity by inhibiting proliferation A549 cells sparing HEK293 cells. triggered apoptosis arresting cycle, increasing ROS accumulation, causing mitochondrial depolarisation, elevating caspase-3, caspase-8 caspase-9 levels above provides insights into pharmacological mechanisms treatment, suggesting its potential an adjuvant therapy.

Language: Английский

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In Silico Prediction of New Inhibitors for Kirsten Rat Sarcoma G12D Cancer Drug Target Using Machine Learning-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulation Approaches

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(5), P. 551 - 551

Published: April 25, 2024

Single-point mutations in the Kirsten rat sarcoma (KRAS) viral proto-oncogene are most common cause of human cancer. In humans, oncogenic KRAS responsible for about 30% lung, pancreatic, and colon cancers. One predominant mutant G12D variants is pancreatic cancer an attractive drug target. At time writing, no

Language: Английский

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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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Comprehending the pharmacological mechanism of marine phenolic acids in bladder cancer therapy against matrix metalloproteinase 9 protein by integrated network pharmacology and in-silico approaches

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 112, P. 108149 - 108149

Published: July 14, 2024

Language: Английский

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Green biosynthetic silver nanoparticles from Ageratum conyzoides as multifunctional hemostatic agents: combining hemostasis, antibacterial, and anti-inflammatory properties for effective wound healing

Materials Today Bio, Journal Year: 2025, Volume and Issue: 31, P. 101468 - 101468

Published: Jan. 10, 2025

Widespread interest in new hemostatic agents arises from the challenge of simultaneously satisfying requirements hemostatic, antibacterial, and anti-inflammatory properties while also considering associated economic costs. An ideal hemostasis material should facilitate rapid hemostasis, intervene against infection, promote wound healing, be cost-effective easy to prepare. Herein, we demonstrate that medicinal plant-derived silver nanoparticles (AgNPs) exhibit potential constitute a promising multifunctional reagent library. Biogenic synthesis AgNPs utilizing Ageratum conyzoides extracts, referred as AC-AgNPs, successfully combines with inherent antibacterial activity exhibited by AgNPs. In-vitro coagulation experiments indicate AC-AgNPs have strong effect, which is related their size, concentration, negative charge, they low cytotoxicity hemolysis. Subsequent including scanning electron microscopy, flow cytometry, western blotting, network pharmacology analysis revealed can cause platelet activation aggregation, stimulated kallikrein-kinin system, shorten activated partial thromboplastin prothrombin time, increase fibrinogen content. These findings act on multiple signaling pathways, endogenous exogenous complement activation, aggregation. Furthermore, efficacy demonstrated mouse models tail amputation liver injury, where significantly reduce amount blood loss bleeding time. Our work shows possess anti-inflammatory, capabilities, ultimately facilitating healing. The biogenic plants could candidate for practical application.

Language: Английский

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In silico-based investigation of the molecular mechanism of Artocarpus communis seed hexane fraction against metabolic syndrome

Journal of Molecular Modeling, Journal Year: 2025, Volume and Issue: 31(2)

Published: Jan. 23, 2025

Language: Английский

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Network pharmacology and molecular docking to reveal the pharmacological mechanisms of Abelmoschus esculentus (l.) moench in treating breast cancer

In Silico Pharmacology, Journal Year: 2025, Volume and Issue: 13(1)

Published: March 6, 2025

Language: Английский

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The pathogenesis of hepatocellular carcinoma: ERK/ULK1/NCOA4-mediated inhibition of iron autophagy, and Epimedium extract targeted modulation of this pathway to treat hepatocellular carcinoma

Phytomedicine, Journal Year: 2025, Volume and Issue: unknown, P. 156666 - 156666

Published: March 1, 2025

Language: Английский

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Exploring the therapeutic mechanism of curcumin in spinal cord injury treatment based on network pharmacology, molecular dynamics simulation, and experimental validation

Frontiers in Chemistry, Journal Year: 2025, Volume and Issue: 13

Published: March 28, 2025

Curcumin, a natural active compound derived from plants, is widely used as pigment across the globe. Research has demonstrated that curcumin possesses neuroprotective properties in spinal cord injuries (SCIs); however, its specific mechanisms of action remain unclear. This study aimed to elucidate potential underlying curcumin's therapeutic effects SCI. We screened targets treatment injury using network pharmacology variety public databases. The interaction between and target was analyzed through bioinformatics analysis, molecular docking, dynamics simulation. Finally, prediction results were verified by simulating oxygen-glucose deprivation (OGD) PC12 cells. Initial screening indicated 13 core involved mitigating Curcumin may regulate HIF pathway, immune cells, inflammation, oxidative stress, other processes. Matrix metalloproteinase-9 (MMP9), tumor necrosis factor (TNF), interleukin-1β (IL-1β), signal transducer activator transcription 3 (STAT3), caspase (CASP3) identified key SCI regulation. Molecular docking exhibited favorable affinity with targets, MMP9 showing highest binding (-8.76 kcal/mol). Further studies confirmed stably binds MMP9, site located at residues 220-225. Cell counting kit-8 (CCK8) assay showed exerted good effect. Western blot inhibited expression protein but had no significant effect on TNF-α. exerts multiple pathways. Its involve inhibition prevention apoptosis ferroptosis, promotion neuronal repair. be mediating protective against These findings provide scientific evidence for further research development drugs.

Language: Английский

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