[1]赵靖昌,丛超,吴盼晴,等.基于网络药理学和分子对接技术探讨开郁种玉汤治疗非器质性女性不孕症的机制[J].西部中医药,2026,39(01):45-52.[doi:10.12174/j.issn.2096-9600.2026.01.10]
　ZHAO Jingchang,CONG Chao,WU Panqing,et al.Mechanism of Qi Stagnation-relieving Offspring-generating Decoction in the Treatment of Non-organic Female Infertility: Network Pharmacology and Molecular Docking Technology[J].Western Journal of Traditional Chinese Medicine,2026,39(01):45-52.[doi:10.12174/j.issn.2096-9600.2026.01.10]
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基于网络药理学和分子对接技术探讨开郁种玉汤治疗非器质性女性不孕症的机制()

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
39
期数:
2026年01期
页码:
45-52
栏目:
二次研究
出版日期:
2026-01-15

文章信息/Info

Title:
Mechanism of Qi Stagnation-relieving Offspring-generating Decoction in the Treatment of Non-organic Female Infertility: Network Pharmacology and Molecular Docking Technology
作者:
赵靖昌1, 丛超2, 吴盼晴2, 徐莲薇2
1.苏州明基医院，江苏 苏州 215004
2.上海中医药大学附属龙华医院，上海 200032
Author(s):
ZHAO Jingchang1, CONG Chao2, WU Panqing2, XU Lianwei2
1.Suzhou BenQ Hospital, Suzhou 215004, China
2.Longhua Hospital Shanghai University of TCM, Shanghai 200032, China
关键词:
非器质性女性不孕症; 开郁种玉汤; 网络药理学; 分子对接
Keywords:
non-organic female infertility; stagnation-relieving offspring-generating decoction; network pharmacology; molecular docking
分类号:
R271.9
DOI:
10.12174/j.issn.2096-9600.2026.01.10
文献标志码:
A
摘要:
目的利用网络药理学和分子对接方法研究开郁种玉汤治疗非器质性女性不孕症（non-organic female infertility，NOFI）的作用机制。 方法通过TCMSP数据库、PharmMapper、SwissTargetPrediction获取药物活性成分与靶点，从GeneCards、PharmGkb、TTD、Genemap数据库筛选疾病相关基因，利用cytoscape 3.8.0建立药物-活性成分-靶点-疾病网络图，借助STRING数据平台获得蛋白-蛋白互作网络（protein-protein interactions，PPI）结果，利用cytoscape 3.8.0绘图并进行关键子模块分析，运用GENE DENOVO进行基因本体论（gene ontology，GO）及京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）信号通路分析。利用AutoDock以及PyMOL对筛选所得关键化学成分与靶点进行分子对接验证，并进行可视化处理。 结果共获得开郁种玉汤58种相关活性成分，647个药物靶点，2468个疾病靶点。潜在活性成分主要包括芍药苷（paeoniflorin）、山柰酚（kaempferol）、β-谷甾醇（beta-sitosterol）等，靶点主要为AKT1、MAPK3、SRC、MAPK1、CXCL8，生物过程包括多细胞生物过程调控、多细胞生物过程正调控等。通路主要涉及VEGF、AGE/RAGE、PI3K/AKT信号通路等。分子对接结果显示，Mairin、rosenonolactone等与AKT1、SRC、MAPK1等靶点的结合活性良好。 结论开郁种玉汤对于NOFI的治疗和预防涉及多成分、多靶点、多通路。
Abstract:
ObjectiveTo study the mechanism of Kaiyu Zhongyu Tang (Qi stagnation-relieving offspring-generating decoction) in the treatment of non-organic female infertility (NOFI) using network pharmacology and molecular docking. MethodsThe active ingredients and targets of the medicine were gained from TCMSP, PharmMapper and SwissTargetPrediction, disease-related genes were screened from GeneCard, PharmGkb, TTD and Genemap databases, cytoscape 3.8.0 was utilized to construct medicine-active ingredients-targets-disease network map, PPI results were obtained via STRING platform, cytoscape 3.8.0 was applied to draw the map and conduct key sub-module analysis, GO and KEGG signaling pathway analysis were performed using Gene Denovo. AutoDock and PyMOL were used to validate the molecular docking of the selected key chemical ingredients and targets, and to perform the visualization. ResultsThe study has gained 58 active ingredients of the decoction, 647 herbal targets and 2468 disease-related targets. The potential active ingredients mainly contained paeoniflorin, kaempferol and beta-sitosterol, the targets were AKT1, MAPK3, SRC, MAPK1, CXCL8, and biological processes covered the regulation of multicellular biological processes, and positive regulation of multicellular biological processes. The pathways principally referred to VEGF, AGE/RAGE, PI3K/AKT signaling pathway. Molecular docking results demonstrated that Mairin and rosenonolactone had good binding with the targets of AKT1, SRC and MAPK1. Conclusion Qi stagnation-relieving offspring-generating decoction could treat and prevent NOFI via multi-ingredient, multi-target and multi-pathway.

备注/Memo

备注/Memo:
国家自然科学基金（81704105）；上海市海派中医流派传承延伸计划项目（ZY2021-2023-0209）。赵靖昌（1994—），男，硕士学位，医师。研究方向：妇科内分泌疾病的中医药治疗。
更新日期/Last Update: 2026-01-15