Exploring potential targets for quercetin treatment of colorectal cancer through network pharmacology and molecular docking technology

bioRxiv - Pharmacology and Toxicology Pub Date : 2024-07-30 DOI:10.1101/2024.07.29.605708

Yuanyuan Qian, Zhaojunli Wang, Jiancheng Ji, Wenlong Fu

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Abstract

Objective: To explore the potential targets of quercetin in the treatment of colorectal cancer through network pharmacology and molecular docking technology. Method: Download the 3D structure of quercetin from Pubchem database, use PharmaMapper database for reverse docking, and screen protein targets based on zscore; GEO database screening for colorectal cancer datasets and screening for differentially expressed genes; Screening common genes for protein targets and differentially expressed genes using Wayne diagrams; Use DAVID database for GO and KEGG analysis. Use ChemDraw, 20.0 AutoDock, and Pymol for molecular docking. Result: The results showed that 24 common genes and 13 signaling pathways were identified from the reverse docking data of quercetin and the GSE33113 gene chip data of colorectal cancer; Molecular docking results showed that quercetin showed good binding energy with 1ykc, 1k3y, 1kbq, 2bkz, 1xo2, 1og5, 2bsm. Conclusion: Quercetin may exert its therapeutic effect on colorectal cancer through a multi target and multi channel mechanism.

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通过网络药理学和分子对接技术探索槲皮素治疗结直肠癌的潜在靶点

目的：通过网络药理学和分子对接技术探索槲皮素治疗结直肠癌的潜在靶点：通过网络药理学和分子对接技术，探索槲皮素治疗结直肠癌的潜在靶点。研究方法从Pubchem数据库下载槲皮素的三维结构，利用PharmaMapper数据库进行反向对接，根据zscore筛选蛋白质靶点；从GEO数据库筛选结直肠癌数据集，筛选差异表达基因；利用韦恩图筛选蛋白质靶点的常见基因和差异表达基因；利用DAVID数据库进行GO和KEGG分析。使用 ChemDraw、20.0 AutoDock 和 Pymol 进行分子对接。结果结果表明，从槲皮素与结直肠癌 GSE33113 基因芯片数据的反向对接数据中发现了 24 个常见基因和 13 个信号通路；分子对接结果表明，槲皮素与 1ykc、1k3y、1kbq、2bkz、1xo2、1og5、2bsm 的结合能量良好。结论槲皮素可能通过多靶点、多通道机制对结直肠癌发挥治疗作用。

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bioRxiv - Pharmacology and Toxicology

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