Research on the Treatment of Colorectal Cancer Based on Network Pharmacology and Molecular Docking

Abstract

Background: To predict the mechanism of Huaijiao Diyu Decoction in the treatment of colorectal cancer. Methods: The active components and related targets of 7 kinds of Chinese medicinal materials were collected from the database of Chinese medicinal materials. CRC related targets are obtained from the Genes card database. cross targets of disease and drug targets were input into the STRING database to construct protein-protein interaction networks.GO enrichment analysis and KEGG enrichment analysis using clusterProfiler packets in the language, Finally, the interaction between core components and core targets is discussed by molecular docking.Result: TCMSP database prompts, There are 34 active compounds mapping 114 targets in Sophora japonica decoction; G enecards database prompts, A total of 858 targets are closely related to CRC, The two data sets map each other to obtain 114 intersection targets. Core components of Sophora flavescens decoction in treating CRC may be quercetin, kaempferol, luteolin, The core therapeutic targets may be PTGS2、PTGS1、HSP90AA1 and AR, CRC related pathways involve multiple molecular functions such as cell proliferation, apoptosis, cell signal transduction, metabolism, endocrine, tumor immunity, transcription and cell metabolism. Molecular docking results show that the binding ability of PTGS1、PTGS2、AR to core components is strong, The Vina value (binding energy) of the interaction between PTGS1 protein and core components is the best, -7.9kcal/mol . Conclusion: This study demonstrates the mechanism of multi-component, multi-target and multi-pathway action in the treatment of CRC, Can provide the idea for clarifying the specific mechanism of Huaijiao Diyu decoction in the treatment of CRC in the future.