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运用网络药理学、单细胞转录组学分析及分子对接技术阐明浙贝母治疗肝细胞癌的潜在化合物及靶点

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

作者信息

Wu Wenze, Shi Yuzhu, Wu Yongzi, Zhang Rui, Wu Xinyan, Zhao Weidi, Chen Zhiyuan, Ye Gang

机构信息

Key Laboratory of Bioresource Research and Development of Liaoning Province, College of Life and Health Sciences, National Frontiers Science Center for Industrial Intelligence and Systems Optimization, Key Laboratory of Data Analytics and Optimization for Smart Industry, Ministry of Education, Northeastern University, Shenyang 110169, China.

College of Veterinary Medicine, Sichuan Agricultural University, Chengdu 625014, China.

出版信息

ILIVER. 2024 Aug 22;3(3):100115. doi: 10.1016/j.iliver.2024.100115. eCollection 2024 Sep.

DOI:10.1016/j.iliver.2024.100115
PMID:40636086
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12212722/
Abstract

BACKGROUND AND AIMS

Sieb.et Zucc. () and its active components have been clinically proven to have anti-hepatocellular carcinoma effects. However, the potential targets of 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 for hepatocellular carcinoma.

RESULTS

CDK1, ESR1, HSP90A11, and MAPK1 were shown to be the key targets of for hepatocellular carcinoma. 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 . Among the active components of , 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 , which could serve as a scientific basis for its development as a medicinal resource and the targeting of CDK1 for hepatocellular carcinoma treatment.

摘要

背景与目的

Sieb.et Zucc.（）及其活性成分已在临床上被证明具有抗肝细胞癌的作用。然而，其发挥这些作用的潜在靶点尚未揭示。

方法

我们运用网络药理学和单细胞转录组分析结合分子对接，以阐明其对肝细胞癌的活性成分和靶点。

结果

CDK1、ESR1、HSP90A11和MAPK1被证明是其抗肝细胞癌的关键靶点。发现其可能与CDK1和ESR1异常表达的改善以及HSP90AA1和MAPK1的不良预后相关。CDK1被确定为其最具潜力的抗肝细胞癌靶点。在其活性成分中，大黄素二葡萄糖苷被发现通过靶向CDK1治疗肝细胞癌的潜力最大。

结论

我们的研究为其抗肝细胞癌的药理作用提供了新的见解，可为其作为药用资源的开发以及针对CDK1治疗肝细胞癌提供科学依据。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/5398deecdf7c/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/3e15b3f21885/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/e622806870fa/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/642f54d75f21/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/051ed6b8d941/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/004dca877aa4/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/31cd2aa51827/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/68d56ea7a310/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/f5645a800465/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/5398deecdf7c/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/3e15b3f21885/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/e622806870fa/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/642f54d75f21/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/051ed6b8d941/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/004dca877aa4/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/31cd2aa51827/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/68d56ea7a310/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/f5645a800465/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4455/12212722/5398deecdf7c/gr9.jpg

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