Exploring the mechanism of action of Yiyi Fuzi Baijiang powder in colorectal cancer based on network pharmacology and molecular docking studies

ABSTRACT

The purpose of this study is to investigate the main active components and potential mechanisms of action of Yiyi Fuzi Baijiang powder against colorectal cancer by network pharmacology and molecular docking. Firstly, the TCMSP database was used to search for the active ingredients and targets of Yiyi Fuzi Baijiang powder, and colorectal cancer disease genes were collected through GeneCards and DisGeNET database. The intersection genes between Yiyi Fuzi Baijiang powder and colorectal cancer were then found using the web program Venny 2.1.0. Next, a protein interaction network was constructed using the STRING database, and Cytoscape 3.7.1 was used to screen and display the main targets. The David database uses functional Gene Ontology (GO) and KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway enrichment analysis to examine key targets. To filter the primary active components, an ”active ingredient-target-pathway” network was built using Cytoscape 3.7.1. Finally, AutoDockTool and PyMOL were used to validate molecular docking. Yiyi Fuzi Baijiang powder and CRC yield 176 intersection targets. Quercetin, luteolin,kaempferol, stigmasterol, and β-sitosterol are the main active substances, whereas HSP90AA1, TP53, JUN, AKT1, and MAPK1 are the main targets. Yiyi Fuzi Baijiang powder may influence the PI3K-Akt signaling pathway, TNF signaling route, and IL-17 signaling pathway, which are involved in transcription, gene expression, apoptosis and proliferation regulation, among other biological processes, according to GO and KEGG enrichment analyses. The results of the molecular docking demonstrated that all of the major targets could be strongly bound by the core active chemicals in Yiyi Fuzi Baijiang powder. By simultaneously controlling several active components’ target genes and associated signaling pathways, Yiyi Fuzi Baijiang powder may slow the advancement of colorectal cancer by controlling apoptosis, proliferation, and the binding of proteins and enzymes.

KEYWORDS:

• Potential mechanisms
• network pharmacology
• molecular docking
• colorectal cancer

Disclosure statement

No potential conflict of interest was reported by the authors.

Data availability statement

The datasets used and/or analyzed during the current study are available from the First author on reasonable request.

Additional information

Funding

This work was sponsored in part by National Natural Science Foundation of China (81860819, 81960818, 82160927); Guizhou Provincial Science and Technology Program (Qian Kehe Foundation-ZK[2022] General 498, Qian Kehe Foundation-ZK [2022] General 487, Qian Kehe Support [2021] General 095, Qian Kehe Subvention [2020]3003, Qian Kehe Foundation [2020]1Y368, Qian Kehe Platform Talent [2020]5013);2021 Special Project on Scientific Research Innovation and Exploration (2019YFC171250401);2021 Special Project on Scientific Research Innovation and Exploration (2019YFC171250402) of the National Natural Science Foundation of China Post-Grant Funds; Guizhou Traditional Chinese Medicine Tumor Inheritance and Science and Technology Innovation Talent Base (No. Deaf leader-[2018] No. 3); The Big Health Science and Technology Cooperation Project of the First Affiliated Hospital of Guizhou University of Traditional Chinese Medicine (No. Building branch [2019]9-2, No. Building branch [2019]9-2-35, No. Building branch [2019]9-2-30); Guizhou high-level innovative talent training plan (100 levels) (No. Qian Kehe Talents [2016] No. 4032); Yang Zhu, Guizhou Province, “Traditional Chinese Medicine Oncology” Graduate Tutor Studio (No. Teaching and research GZS-[2016]08);TCM graduate school workstation (No. Teaching and research JYSZ-[2014]018).

Notes on contributors

Hongting Yan

Hongting Yan (1996), famale, Han ethnic group, Handan Hebei, master's degree student, research direction: basic, clinical and translational research on the prevention and treatment of tumors by traditional Chinese medicine (ethnic medicine). E-mail:[email protected].

Yingjie Li

Yingjie Li (1993),male, Han ethnic group, Tongren Guizhou, master's degree student, research direction: basic, clinical and translational research on the prevention and treatment of tumors by traditional Chinese medicine (ethnic medicine). E-mail:[email protected].

Bing Yang

Bing Yang (1986), male, Han ethnic group, Bijie Guizhou, Attending TCM physician, graduate students, research direction : basic, clinical and translational research on the prevention and treatment of tumors by traditional Chinese medicine (ethnic medicine). E-mail:[email protected].

Fengxi Long

Fengxi Long (1975), female, Miao ethnic Group, Guiyang Guizhou, professor, medical doctor, master's supervisor, research direction: Theoretical exploration and basic research on tumor prevention and treatment of ethnic medicine. E-mail: [email protected].

Zhu Yang

Zhu Yang (1964), male, Han ethnic group, Huaiyang Henan, professor, doctoral supervisor, research direction: basic and clinical research on the etiology and pathogenesis of tumors. E-mail: [email protected].

Dongxin Tang

Dongxin Tang (1977), male, Tujia ethnic group, Qianyang Hunan , professor, doctoral supervisor, research direction: basic, clinical and translational research on the prevention and treatment of tumors by traditional Chinese medicine (ethnic medicine). E-mail: [email protected].