Active components unveiling and pharmacodynamic research on Valeriana jatamansi Jones for ameliorating ulcerative colitis based on pharmacokinetics and network pharmacology DOI

Chunxiao Liang,

Shujing Chen,

Changqing Liu

et al.

Journal of Ethnopharmacology, Journal Year: 2024, Volume and Issue: unknown, P. 119299 - 119299

Published: Dec. 1, 2024

Language: Английский

Explainable machine learning model identified potential biomarkers in liver cancer survival prediction DOI
Q. Allab Pan, Alphonse Houssou Hounye,

Kexin Miao

et al.

Biomedical Signal Processing and Control, Journal Year: 2024, Volume and Issue: 96, P. 106504 - 106504

Published: May 30, 2024

Language: Английский

Citations

1
Systems Pharmacology, Molecular Modeling, and Molecular Dynamics Simulation Analyses Provide Insights into the Molecular Mechanism of Trianthema portulacastrum L. for the Treatment of Osteoarthritis DOI
Safar M. Alqahtani

Deleted Journal, Journal Year: 2024, Volume and Issue: 3(7)

Published: Jan. 1, 2024

Osteoarthritis (OA), also referred to as degenerative joint disorder, is a common kind of arthritis that affects millions people worldwide and characterized by cartilage degradation in joints. Complementary alternative medicine has recently sparked interest due the potential bioactive phytochemicals control molecular pathways with fewer side effects. This study utilized network pharmacology (NP) approach investigate regulatory mechanisms active constituents Trianthema portulacastrum L. treating OA. Active components were obtained from indian medicinal plants, phytochemistry therapeutics (IMPPAT) KNApSAcK databases literature, while their related targets through Swiss Target Prediction STITCH databases. Additionally, OA-related microarray datasets (GSE55235 GSE55457) using Gene Expression Omnibus. To annotate target proteins, DAVID Ontology database was utilized, KEGG employed analyze such signaling which are involved. The STRING along Cytoscape establish protein–protein interaction networks, CytoHubba’s degree centrality scoring identify core genes. Molecular docking analysis conducted PyRx. pathway analyses identified one gene named Jun proto-oncogene (JUN) mainly involved Three ingredients, namely quercetin, stigmasterol, ecdysterone, found influence JUN expression potentially act therapeutic for three complexes (JUN_ecdysterone, JUN_quercetin, JUN_stigmasterol) revealed stable dynamics showed no major conformational changes during simulation time. These observations validated simulation-based binding free energy analysis. integrated NP suggested T. ’s preventative effect on OA targeting OA-relevant pathways.

Language: Английский

Citations

1
Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning DOI Creative Commons

Yufei Miao,

Wenkang Liu, Sarah Alsallameh

et al.

BMC Infectious Diseases, Journal Year: 2024, Volume and Issue: 24(1)

Published: Oct. 19, 2024

Malaria is a potentially fatal infective illness caused due to parasites that belong the Plasmodium genus, which are transferred humans with help of stings affected female Anopheles mosquitoes, and it persists as serious public wellness problem worldwide. Cordia myxa medicinal plant possesses various characteristics like antimicrobial, anti-inflammation, antioxidant, antidiabetic activities, makes an important natural resource for therapy different maladies in traditional medicine. In this investigation, certain network pharmacology method has been utilized identify potent active components, possible targets well signaling pathways present C. relation malaria therapy. The compounds were submitted molecular docking approaches validate their successful activity against potential targets. study concluded three constituents named cosmosiin, stigmastanol, robinetin, quercetin highly could regulate expression Interleukin 6 (IL6) Cysteine-aspartic acid protease 3 (CASP3), may act therapeutic target treatment. These analyses validated by dynamics simulation reflects on overall structural stability intermolecular conformation interactions. results can also be witnessed simulation-based trajectories binding free energies, significant role electrostatic van der Waals energies total Finally, we machine learning predict anti-malarial compounds, comparing them approved drugs. Using Chemprop model MAIP predictions, assessed ten revealing lead agents. This establishes groundwork comprehending function anti-malaria action myxa.

Language: Английский

Citations

1
Quercetin inhibits mitophagy-mediated apoptosis and inflammatory response by targeting the PPARγ/PGC-1α/NF-κB axis to improve acute liver failure DOI Creative Commons
Huan Wu, Long‐Jun Wu, Ligang Luo

et al.

International Immunopharmacology, Journal Year: 2024, Volume and Issue: 143, P. 113444 - 113444

Published: Oct. 25, 2024

Language: Английский

Citations

1
Active components unveiling and pharmacodynamic research on Valeriana jatamansi Jones for ameliorating ulcerative colitis based on pharmacokinetics and network pharmacology DOI

Chunxiao Liang,

Shujing Chen,

Changqing Liu

et al.

Journal of Ethnopharmacology, Journal Year: 2024, Volume and Issue: unknown, P. 119299 - 119299

Published: Dec. 1, 2024

Language: Английский

Citations

1