Molecular docking and network pharmacological analysis of Scutellaria baicalensis against renal cell carcinoma

J. Guo, Z.-W. Mei, X.-J. Wang, Q. Li, J. Qin

Department of Urology, Anyue County People’s Hospital in Ziyang City, Sichuan, China. qjzzyzbhzab@163.com

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• Oncology
• Urology

OBJECTIVE: This paper employs network pharmacology and molecular docking to analyze the active components, targets, and molecular mechanisms of Scutellaria baicalensis in treating renal cell carcinoma (RCC).

MATERIALS AND METHODS: The potential active target genes and components of Scutellaria baicalensis are obtained by searching the TCMSP database, and RCC targets are obtained using OMIM, Genecards, and Drugbank databases. The interaction of target proteins is analyzed thanks to STRING, and the component target disease network diagram is constructed through Cytoscape 3.8.2 software. Besides, KEGG, and GO enrichment analysis is performed using the Bioconductor bioinformatics R software package. AutoDock Vina 1.1.2, PyMol 2.5 and Maestro 12.9 software are used for molecular docking.

RESULTS: According to the results, Scutellaria baicalensis, which has 36 active ingredients, 500 drug targets, and 85 drug-disease common targets in the treatment of RCC, relies mainly on active ingredients, including wogonin, baicalein, acacetin, oroxylin A, moslosooflavone, salvigenin, and neobaicalein. In addition, the core components within Scutellaria baicalensis that contribute to the treatment of renal cancer are TP53, CCND1, STAT3, CASP3, JUN, VEGFA, AKT1, and EGFR; while the main molecular mechanisms that helps relieve RCC include PI3K-Akt, Ras, MAPK, p53, VEGF, and JAK-STAT signaling pathway. Molecular docking suggested that wogonin had a good binding affinity with core proteins CASP3, CCND1, JUN, STAT3, TP53, and VEGFA.

CONCLUSIONS: This study confirms that Scutellaria baicalensis can treat RCC in a multi-component, multi-target, and multi-way manner.

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