Potential mechanism of Sophora flavescens against breast cancer via network pharmacology and molecular docking
10.12206/j.issn.2097-2024.202302001
- VernacularTitle:基于网络药理学和分子对接的苦参抗乳腺癌潜在机制研究
- Author:
Min ZHANG
1
,
2
;
Xiaohe WANG
3
;
Yangyun ZHOU
3
;
Meizhi SHI
3
;
Xinyun HAN
4
;
Xianghui HAN
2
;
Junjun CHEN
3
Author Information
1. Department of Pharmacy, Shanghai Sixth People’s Hospital, Shanghai 201306, China
2. Institute of Chinese Traditional Surgery, Longhua Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai 200032, China.
3. Department of Pharmacy, Shanghai Sixth People’s Hospital, Shanghai 201306, China.
4. Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430022, China.
- Keywords:
Sophora flavescens;
breast cancer;
network pharmacology;
molecular docking;
androgen receptor
- From:
Journal of Pharmaceutical Practice
2023;41(12):722-732
- CountryChina
- Language:Chinese
-
Abstract:
Objective To analyze the main active components and potential molecular mechanism of Sophora flavescens against breast cancer based on network pharmacology and molecular docking. Methods The chemical constituents were collected and screened by TCMSP, ETCM database and literature review. The targets of active ingredients were predicted by Swiss Target Prediction database. Breast cancer-related targets were collected by GeneCards, TTD, Drugbank and OMIM. The anti-breast cancer targets of Sophora flavescens were screened by Venny 2.1.0 software. Cytoscape software was used to construct the network diagram of Sophora flavescens-key active ingredients-targets. STRING database was used to analyze the common targets, and PPI network diagram was constructed. GO function enrichment analysis and KEGG pathway enrichment analysis of key target proteins were performed by DAVID database and Hiplot online platform. Schrodinger software was used to calculate the molecular docking between the active ingredients and targets. Molecular biological methods were used to verify the key targets. Results A total of 36 active components with clear structures were screened from Sophora flavescens. 70 anti-breast cancer targets of Sophora flavescens were screened out. 12 core targets including EGFR, AKT1, ESR1, SRC, CYP19A1, AR and ABCB1 participate in endocrine resistance, EGFR tyrosine kinase inhibitors and estrogen signaling pathways in breast cancer. Moreover, the docking score between the core component and the key target AR is the highest. In vitro experiments showed that the extract of Sophora flavescens can inhibit the proliferation of breast cancer cells, induce cell apoptosis and up-regulate AR protein expression. Conclusion It was revealed that Sophora flavescens plays an anti-breast cancer role by regulating complex biological processes through multiple components acting on multiple targets and signaling pathways. The upregulation of AR protein by Sophora flavescens may become a new therapeutic strategy for the treatment of breast cancer.
