Exploration of Fuzheng Yugan Mixture on COVID-19 based on network pharmacology and molecular docking

To explore the potential mechanism in Cuscuta sinensis on diarrhea-type irritable bowel syndrome using network pharmacology and molecular docking techniques. First, the active components and related targets of Cuscuta were found setting oral utilization >30% and drug-like properties greater than or equal to 0.18 as filter information from TCMSP database. The targets of diarrheal irritable bowel syndrome were compiled by searching DrugBank, GeneCards, OMIM, PharmGkb, and TTD databases. The intersections of drugs and targets related to the disease were taken for gene ontology enrichment and Kyoto encyclopedia of genes and genomes enrichment analyses, to elucidate the potential molecular mechanisms and pathway information of Cuscuta sinensis for the treatment of diarrheal irritable bowel syndrome. The protein–protein interaction network was constructed by using the STRING database and visualized with Cytoscape_v3.10.0 software to find the protein–protein interaction network core At last, molecular docking was performed to validate the combination of active compounds with the core target. The target information of Cuscuta and diarrhea-type irritable bowel syndrome was compiled, which can be resulted in 11 active compounds such as quercetin, kaempferol, isorhamnetin, β-sitosterol, and another 17 core targets such as TP53, IL6, AKT1, IL1B, TNF, EGFR, etc, whose Kyoto encyclopedia of genes and genomes was enriched in the pathways of lipids and atherosclerosis, chemical carcinogenesis-receptor activation, PI3K-Akt signaling pathway, and fluid shear stress and atherosclerosis, etc. Docking demonstrated that the core targets and the active compounds were able to be better combined. Cuscuta chinensis may exert preventive effects on diarrhea-type irritable bowel syndrome by reducing intestinal inflammation, protecting intestinal mucosa, and playing an important role in antioxidant response through multi-targets and multi-pathways.

Section: Discussionmentioning

confidence: 99%

Research in revealing the effects on Cuscuta chinensis to diarrhea type irritable bowel syndrome based on network pharmacology and molecular docking potential mechanism

Yang,

Liu,

et al. 2024

“…AKT phosphorylation can induce insulin transport to the liver, pancreas, skeletal muscle, and adipose tissue to maintain glucose homeostasis, promote insulin secretion, and regulate the balance of lipid metabolism. [26,27] Research has demonstrated that diabetic rats exhibit insulin resistance and a decrease in PI3K expression, indicating the significant involvement of PI3K in insulin metabolism and blood-sugar regulation. [28] MAPK1 and IL-6 are related to inflammatory pathways, and are cytokines involved in the growth, differentiation, and functional regulation of various cells.…”

Section: Discussionmentioning

confidence: 99%

Mechanism of action of Huangbaichen Sanwei formulation in treating T2DM based on network pharmacology and molecular docking

Li,

Shen,

Jing

et al. 2023

Huangbaichen Sanwei formulation (HBCS) has been reported to have a good hypoglycemic effect, but its pharmacological mechanism of action remains unclear. We used network pharmacology and molecular docking to explore the potential mechanism of action of HBCS against type-2 diabetes mellitus (T2DM). Fifty-five active components from HBCS interfered with T2DM. Twenty-five core targets, such as AKT1, INS, INSR, MAPK1 were identified. Enrichment analyses showed that HBCS was involved mainly including insulin receptor signaling pathway, extracellular region, and insulin-like growth factor receptor binding and other biological processes; common targets had roles in treating T2DM by regulating diabetic cardiomyopathy and insulin resistance. Molecular docking verified that components combined with core targets. HBCS play a part in treating T2DM through multiple components and targets at the molecular level, which lays a theoretical foundation for research using HBCS to treat T2DM. The components, predicted targets, and T2DM targets of HBCS were searched through databases, and common targets were determined. Further screening of the core targets was conducted through the establishment of a protein -protein interaction network. The core targets were analyzed by Gene Ontology (GO) annotation utilizing the DAVID platform. And the enrichment of signaling pathways was explored by employing the Kyoto Encyclopedia of Genes and Genomes (KEGG) database. Cytoscape 3.9.1 was employed to construct a “TCM-components-core target-pathway” network. Autodock Vina was used to dock molecules to compare the binding activity of active molecules with targets.

“…Network pharmacology is a new field at the intersection of artificial intelligence and medicine, which is based on a large number of medical databases and computer algorithms to construct network relationship diagrams to illustrate the complex mechanisms of drug action. [ 21 , 22 ] The multi-target action in network pharmacology is consistent with the complex mechanism of action of diseases and herbal medicines, [ 23 ] which is free from the limitation of “one disease-one target-one drug” [ 24 ] and provides new ideas for the study of herbal formulations. [ 25 ] In order to extensively verify the pharmacological mechanism of GFW action on CSCC, we will adopt the analytical method of network pharmacology.…”

Section: Introductionmentioning

confidence: 99%

The potential mechanism of Guizhi Fuling Wan effect in the treatment of cervical squamous cell carcinoma: A bioinformatics analysis investigation

Wang,

Jiang

et al. 2024

Self Cite

As a global malignancy with high mortality rate, targeted drug development for Uterine Cervical Neoplasms is an important direction. The traditional formula Guizhi Fuling Wan (GFW) is widely used in gynecological diseases. However, its potential mechanism of action remains to be discovered. We retrieved GFW and cervical squamous cell carcinoma (CSCC) targets from public databases. The protein–protein interaction network was obtained by string computational analysis and imported Cytoscape_v3.9.0 to obtain the core network and the top 10 Hub genes. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes were used for enrichment analysis of the core network, and then molecular docking to verify whether the selected signaling pathway binds well to the core node. Finally, clinical prognostic analysis and expression differences of Hub genes were validated using the Cancer Genome Atlas database and R language. Our search yielded 152 common targets for GFW and CSCC. The interleukin-17 signaling pathway, tumor necrosis factor signaling pathway, and Toll-like signaling pathway were then selected for further molecular docking from the hub genes enrichment analysis results, which showed good binding. Among the Hub genes, JUN, VEGFA, IL1B, and EGF had a poor prognosis for CSCC. In conclusion, this study illustrates that GFW can have adjuvant therapeutic effects on CSCC through multiple targets and multiple pathways, providing a basis for further research.