Network pharmacology and bioinformatics to identify the molecular mechanisms of Gleditsiae Spina against colorectal cancer

Yingzi Wu; Jinhai Luo; Baojun Xu

doi:10.1016/j.crtox.2023.100139

Network pharmacology and bioinformatics to identify the molecular mechanisms of Gleditsiae Spina against colorectal cancer

Curr Res Toxicol. 2023 Nov 23:5:100139. doi: 10.1016/j.crtox.2023.100139. eCollection 2023.

Authors

Yingzi Wu^{1

2}, Jinhai Luo^{1

2}, Baojun Xu¹

Affiliations

¹ Guangdong Provincial Key Laboratory IRADS and Department of Life Sciences, BNU-HKBU United International College, Zhuhai 519087, China.
² School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, China.

Abstract

Objective: In this study, network pharmacology, bioinformatics and molecular docking were used to explore the active phytochemicals, hub genes, and potential molecular mechanisms of Gleditsiae Spina in treating of colorectal cancer..

Methods: The targets of Gleditsiae Spina, and targets related to CRC were derived from databases. We identified the hub genes for Gleditsiae Spina anti-colorectal cancer following the protein-protein-interaction (PPI) network. Furthermore, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment were used to analyze the hub genes from a macro perspective. Finally, we verified the hub genes by molecular docking, GEPIA, HPA, and starBase database.

Results: We identified nine active phytochemicals and 36 intersection targets. The GO enrichment analysis results showed that Gleditsiae Spina may be involved in gene targets affecting multiple biological processes, including response to radiation, response to ionizing radiation, cyclin-dependent protein kinase holoenzyme complex, serine/threonine protein kinase complex, cyclin-dependent protein serine/threonine kinase regulator activity and protein kinase regulator activity. KEGG enrichment analysis results indicated that the P53 signaling pathway, IL-17 signaling pathway, Toll-like receptor signaling pathway, PI3K-Akt signaling pathway, and JAK-STAT signaling pathway were mainly related to the effect of Gleditsiae Spina on colorectal cancer. Molecular docking analysis suggested that the active phytochemicals of Gleditsiae Spina could combine well with hub genes (PTGS1, PIK3CG, CCND1, CXCL8 and ADRB2).

Conclusion: This study provides clues for further study of anti-CRC phytochemicals as well as their mechanisms of provides a basis for their development model.

Keywords: Active phytochemicals; Bioinformatics; Colorectal cancer; Gleditsiae Spina; Molecular docking; Network pharmacology.