Network pharmacology and single-cell transcriptomic analysis with molecular docking to elucidate the potential compounds and targets of Polygonum cuspidatum Sieb.et Zucc. for hepatocellular carcinoma

结合网络药理学、单细胞转录组学分析和分子对接技术,阐明虎杖(Polygonum cuspidatum Sieb.et Zucc.)在肝细胞癌治疗中的潜在化合物和靶点。

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Abstract

BACKGROUND AND AIMS: Polygonum cuspidatum Sieb.et Zucc. (P. cuspidatum) and its active components have been clinically proven to have anti-hepatocellular carcinoma effects. However, the potential targets of P. cuspidatum for these effects have not yet been revealed. METHODS: We used network pharmacology and single-cell transcriptomic analysis with molecular docking to elucidate the active components and targets of P. cuspidatum for hepatocellular carcinoma. RESULTS: CDK1, ESR1, HSP90A11, and MAPK1 were shown to be the key targets of P. cuspidatum for hepatocellular carcinoma. P. cuspidatum was found to be likely correlated with the improved abnormal expression of CDK1 and ESR1 and the poor prognosis of HSP90AA1 and MAPK1. CDK1 was identified as the most potential anti-hepatocellular carcinoma target of P. cuspidatum. Among the active components of P. cuspidatum, physcion diglucoside was found to have the most potential to treat hepatocellular carcinoma by targeting CDK1. CONCLUSION: Our study provides novel insights into the anti-hepatocellular carcinoma pharmacological effects of P. cuspidatum, which could serve as a scientific basis for its development as a medicinal resource and the targeting of CDK1 for hepatocellular carcinoma treatment.

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