基于网络药理学和分子对接探讨芪蛭通窍胶囊异病同治良性前列腺增生和勃起功能障碍的作用机制
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(1. 广西中医药大学, 广西 南宁 530299;2. 南通大学附属医院, 江苏 南通 226001;3. 浙江大学医学院附属浙江医院, 浙江 杭州 310013;4. 广西中医药大学附属瑞康医院,广西 南宁 530012;5. 云南省中医医院, 云南 昆明650021)

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温瞿华(1996-),男,在读博士研究生,E-mail: 13870709815@163.com

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基金项目: 国家自然科学基金项目(82104855, 82274533, 82004360);国家中西医协同“旗舰”科室建设项目(国中医药综结合函〔2024〕221号);中华中医药学会青年人才托举工程项目(CACM-2023-QNRC2-B21);江苏省研究型医院资助基金(YJXYY202204-YSA05, YJXYY202204-XKB08);南通市基础科学研究青年科技人才创新专项(JC12022077);南通市卫生健康委员会科研课题(MS2023020);南通大学附属医院“青蓝工程”项目


Mechanism of Qizhi Tongqiao Capsule in Treating Benign Prostatic Hyperplasia and Erectile Dysfunction Based on Network Pharmacology and Molecular Docking
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(1. Guangxi University of Chinese Medicine, Nanning 530299, China; 2. Affiliated Hospital of Nantong University, Nantong 226001, China; 3. Affiliated Zhejiang Hospital, Zhejiang University School of Medicine, Hangzhou 310013, China; 4. Ruikang Hospital Affiliated to Guangxi Umversity of Chinese Medicine, Nanning 530012, China; 5. Yunnan Provincial Hospital of Traditional Chinese Medicine, Kunming 650021, China)

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    摘要:

    目的 基于网络药理学、分子对接技术探讨芪蛭通窍胶囊(QTC)“异病同治”良性前列腺增生(BPH)和勃起功能障碍(ED)的作用机制。方法 基于TCMSP、BATMAN、PubChem及Swiss Target Prediction数据库搜集、获取QTC的活性成分及相应靶点、GeneCards数据库预测BPH和ED靶点基因,利用Venny 2.1获取交集靶点、Cytoscape 3.10.0构建“药物-成分-靶点-疾病”可视化网络图,基于STRING数据库构建PPI网络后导入Cytoscape 3.10.0输出核心靶点、Metascape数据库进行GO功能及KEGG通路富集分析,最后进行分子对接测试。结果 共获得QTC活性成分70个,包括西红花酸、枸杞醇、3,9-二-O-甲基尼索林、槲皮素、山奈酚等;“药物-疾病”交集靶点146个。QTC可能作用于丝氨酸/苏氨酸蛋白激酶1(AKT1)、白细胞介素-6(IL6)、雌激素受体(ESR1)通络信号转导和转录激活因子 3(STAT3)、肿瘤坏死因子(TNF)、Jun转录因子(JUN)、细胞凋亡调节因子(BCL2)、半胱天冬酶-3(CASP3)等多个靶点,调控NF-κB信号、糖尿病并发症、钙离子等相关多条信号通路。分子对接结果表明槲皮素与核心靶点对接程度较好。结论 QTC可能基于AKT1、IL6、ESR1、STAT3、TNF、JUN、BCL2、CASP3等靶点,通过调控NF-κB信号通路、糖尿病并发症相关途径以及钙离子信号通路等相关途径对BPH和ED发挥异病同治作用,但尚需在进一步研究中予以验证。

    Abstract:

    Objective To explore the mechanism of Qizhi Tongqiao Capsule(QTC) in treating benign prostatic hyperplasia(BPH) and erectile dysfunction(ED) based on network pharmacology and molecular docking technology. Methods The active ingredients and corresponding targets of QTC were collected and obtained based on TCMSP, BATMAN, PubChem and Swiss Target Prediction databases, and the BPH and ED target genes were predicted by GeneCards database. The intersection targets were obtained by Venny 2.1, and the "drug component target disease" visual network diagram was constructed by Cytoscape 3.10.0. The protein interaction(PPI) network was constructed based on STRING database, and then imported into Cytoscape 3.10.0 to output the core targets, Metascape database for GO function and KEGG pathway enrichment analysis. Finally, molecular docking was carried out testing. Results A total of 70 active components of QTC were obtained, including crocetin, lycium barbarum alcohol, 3,9-di-o-methylnisolin, quercetin, kaempferol, etc; 146 "drug disease" intersection targets. QTC may act on multiple targets such as serine/threonine protein kinase 1 (AKT1), interleukin-6(IL6), estrogen receptor(ESR1), signal transducer and activator of transcription 3(STAT3), tumor necrosis factor (TNF), jun transcription factor (JUN), regulator of apoptosis (BCL2), caspase-3 (CASP3), and regulate NF-κB signaling, diabetic complications, calcium ion and other related signaling pathways. Molecular docking results showed that quercetin was well docked with the core target. Conclusion QTC may play a role in treating BPH and ED by regulating NF-κB signaling pathway, diabetes complications related pathway and calcium ion signaling pathway based on AKT1, IL6, ESR1, STAT3, TNF, JUN, BCL2, CASP3 and other targets, but it still needs to be verified in further research.

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  • 收稿日期:2024-11-13
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  • 在线发布日期: 2025-01-26
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