Article Sidebar
Published:
Jun 17, 2022Keywords:
Article Details
Submission of a manuscript to this journal is a representation that the manuscript has not been published previously and is not under consideration for publication elsewhere.
All authors named in each manuscript would be required to sign a form (to be supplied by the Editor) so that they may retain their copyright in the article but to assign to us (the Publishers) and its licensees in perpetuity, in all forms, formats and media (whether known or created in the future) to (i) publish, reproduce, distribute, display and store the contribution, (ii) translate the contribution into other languages, create adaptations, reprints, include within collections and create summaries, extracts and/or abstracts of the contribution, (iii) create any other derivative works(s) based on the contribution, (iv) to exploit all subsidiary rights in the contribution, (v) the inclusion of electronic links from the contribution to third party material where-ever it may be located, and (vi) license any thrid party to do any or all of the above.
Main Article Content
Systematic elucidation of the traditional Chinese medicine prescription Danxiong particles via network pharmacology and molecular docking
Abstract
Purpose: To investigate the pharmacological effect of the traditional Chinese medicine (TCM) prescription Danxiong particles (TDX105) and its mechanism of action.
Methods: The active compound and targets of TDX105 were investigated via network pharmacology. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) were enriched, and protein-protein interaction network (PPI) was constructed. A network of ‘components-targets-pathways’ was developed with Cytoscape 3.8.0 software, while the formation of molecular docking analysis was conducted using Autodock vina software.
Results: There were 304 compounds and 482 targets identified in total. Genes with degree ≥ mean node values were selected as the crucial targets, and string database was to be combined to 64 targets identified with cytoscape so as to draw a protein interaction map. A total of 137 pathways were enriched from 64 targets involving mainly 10 pathways, for example, PI3K-Akt signaling pathway, pathways in cancer, human cytomegalovirus infection and focal adhesion. Then, compound-target and compoundtarget- pathways were constructed using cytoscape (3.8.0). Finally, the five most active compounds, viz, quercetin, myricetin, luteolin, ellagic acid and kaempferol, and the top ten targets AKT1, GAPDH, TP53, ALB, EGFR, MAPK3, JUN, MAPK1, SRC and ESR1 were selected for molecular docking. These targets and compounds had strong interactions through a combination of hydrogen bonds and hydrophobic forces.
Conclusion: The mechanism of action of TDX105 has been successfully explained using the combination of network pharmacology and molecular docking. This may offer a solid foundation to the clinical use of TDX105, and further strengthen the prospects of its development for clinical use.
