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投稿时间：2024-11-25 网络发布日期：2025-03-20
投稿时间：2024-11-25 网络发布日期：2025-03-20
中文摘要: 目的 利用生物信息学分析优精种子汤治疗少弱精子症的药物核心成分及其可能作用靶点。方法 利用HERB和SwissADME数据库分析优精种子汤组方中药的主要成分及其药理性质。利用Genecards、TTD和Drugbank数据库预测不育症相关靶点，将筛选后的药物作用靶点与疾病基因靶点相互交集以获取共有靶点。通过STRING平台对共有靶点进行分析，构建蛋白质-蛋白质相互作用网络，利用Metescape 数据库进行GO及KEGG数据分析；构建优精种子汤-不育症“方药-成分-靶点-通路”网络图及桑基图。然后以分子对接分子动力学技术对方剂中核心成分与作用靶点进行分析。结果 优精种子汤治疗不育的有效成分共1 182种，其中潜在作用靶点共6个, 分别为细胞周期蛋白A1(CCNA1)、雌激素受体1(ESR1)、雄激素受体（AR）、精氨酸加压素受体1A（AVPR1A）、囊性纤维化跨膜传导调节因子(CFTR)等。分子作用机制涉及细胞内类固醇激素受体、细胞内雌激素受体以及腺苷酸活化蛋白激酶(AMPK)信号通路等。分子对接结果显示AR/血竭素高氯酸、AR/槲皮素、AVPR1A/脱氢阿西林、ESR1/3-羟基补骨脂酚、ESR1/槲皮素为最佳结合组合。分子动力学结果显示AR/血竭素高氯酸、AR/槲皮素、ESR1/3-羟基补骨脂酚、ESR1/槲皮素的结合强度显著。结论 优精种子汤通过多成分、多靶点和多通路起到治疗少弱精子症的目的，其作用机制是通过调控类固醇激素受体、细胞内雌激素受体以及AMPK信号通路而实现的。
Abstract:Objective To utilize bioinformatics analysis to identify the core components and potential targets of Youjing Zhongzi Decoction in treating oligospermia and asthenozoospermia. MethodsThe main components and pharmacological properties of the herbs in Youjing Zhongzi Decoction were analyzed using the HERB and SwissADME databases. Infertility-related targets were predicted using Genecards, TTD, and Drugbank databases, and the screened drug targets and disease gene targets were intersected to obtain common targets. The common targets were analyzed through the STRING platform to construct a protein-protein interaction network, and GO and KEGG data analyses were conducted using the Metascape database. A network diagram of “prescription-components-targets-pathways” for Youjing Zhongzi Decoction and a Sankey diagram were constructed. Molecular docking and molecular dynamics techniques were then used to analyze the core components and their target interactions. Results A total of 1 182 effective components were identified for Youjing Zhongzi Decoction in treating infertility, with six potential targets: cyclin A1 (CCNA1), estrogen receptor 1 (ESR1), androgen receptor (AR), arginine vasopressin receptor 1A (AVPR1A), and cystic fibrosis transmembrane conductance regulator (CFTR). The molecular mechanisms involved intracellular steroid hormone receptors, intracellular estrogen receptors, and the AMP-activated protein kinase (AMPK) signaling pathway. Molecular docking results indicated that AR/dracorhodin-perchloric-acid, AR/quercetin, AVPR1A/dehydroachillin, ESR1/3-hydroxybakuchiol, and ESR1/quercetin were the best binding combinations. Molecular dynamics results showed significant binding strength for AR/dracorhodin-perchloric-acid, AR/quercetin, ESR1/3-hydroxybakuchiol, and ESR1/quercetin. Conclusion Youjing Zhongzi Decoction achieves its therapeutic effect on oligospermia and asthenozoospermia through multi-component, multi-target, and multi-pathway approaches. Its mechanism of action involves regulating steroid hormone receptors, intracellular estrogen receptors, and the AMPK signaling pathway.
keywords: Youjing Zhongzi Decoction Infertility Oligozoospermia Asthenozoospermia Network pharmacology Molecular docking Molecular dynamics
文章编号： 中图分类号：R25 文献标志码：B
基金项目:江苏省卫生健康发展研究中心开放课题（JSHDRC2021007）；江苏省中医院科主任提升专项课题（Y2021ZR25）
附件
| Author Name | Affiliation |
| WU Yancheng*， TENG Fengmeng， LU Yang， WANG Jian， ZHANG Maosen | *Nanjing University of Chinese Medicine， Nanjing， Jiangsu 210023, China |
引用文本：
吴岩橙,滕凤猛,卢阳,等.基于网络药理学和分子对接技术对优精种子汤治疗少弱精子症的作用靶点及分子机制研究[J].中国临床研究,2025,38(3):445-451.
吴岩橙,滕凤猛,卢阳,等.基于网络药理学和分子对接技术对优精种子汤治疗少弱精子症的作用靶点及分子机制研究[J].中国临床研究,2025,38(3):445-451.