摘要
目的探讨紫英抗炎合剂治疗湿热瘀结型慢性盆腔炎的作用机制。方法通过自研Python脚本在TCMSP数据库中筛选紫英抗炎合剂的活性成分和靶基因,并通过人类基因数据库GeneCards获得湿热瘀结型慢性盆腔炎的靶基因,使用CytoScape3.9.0构建“药物-成分-靶点”、“成分-通路”网络。将筛选到的关键靶基因导入STRING在线平台,建立蛋白与蛋白相互作用网络,并进行生物信息分析以研究其机制。最后通过AutoDockTools和AutoDock vina进行分子对接分析,并与医院现有的西药的结合度进行对比后应用PyMol可视化作图。结果①从紫英抗炎合剂中筛选出豆甾醇等59个中药有效活性成分,白细胞介素6、肿瘤坏死因子等72个关键基因;②生物信息分析结果显示,紫英抗炎合剂生物学过程和功能集中在调节炎症反应、细胞因子活性等;③生物信息分析信号通路显示,紫英抗炎合剂治疗慢性盆腔炎主要涉及PI3K-Akt信号通路、NF-κB信号通路等;④分子对接结果显示紫英抗炎合剂中的重要活性成分与慢性盆腔炎的核心靶点结合较好,甚至优于阿奇霉素和头孢西丁,筛选出结合度好、有氢键形成的构象关系IL6-Stigmasterol进行可视化处理。结论以上研究为紫英抗炎合剂日后进一步探索提供了新思路,也为通过网络药理学、生物信息分析和分子对接的方法,发展医院的新制剂提供了新的研究途径。
Objective To explore the mechanism of Ziying anti-inflammatory mixture in the treatment of damp-heat stasis chronic pelvic inflammatory disease.Methods The active components and target genes of Ziying anti-inflammatory mixture were screened in TCMSP database by self-developed Python script,and the target genes of chronic pelvic inflammatory disease of damp-heat stasis type were obtained from the human gene database GeneCards.“Component-target”and“Component-pathway”networks.The screened key target genes were imported into the STRING online platform,a protein-protein interaction network was established,and bioinformatics analysis was performed to study its mechanism.Finally,the molecular docking analysis was carried out by AutoDockTools and AutoDock vina,and the binding degree of the existing western medicine in the hospital was compared with PyMol for visualization.Results A total of 59 active ingredients of traditional Chinese medicine such as stigmasterol,72 key genes such as interleukin-6 and tumor necrosis factor were screened out from Ziying anti-inflammatory mixture;The functions focus on regulating inflammatory response,cytokine activity,etc.;Bioinformatics analysis of signaling pathways showed that the treatment of chronic pelvic inflammatory disease with Ziying anti-inflammatory mixture mainly involves PI3K-Akt signaling pathway,NF-kappa B signaling pathway,etc.;The important active components in Ziying anti-inflammatory mixture bind well to the core targets of chronic pelvic inflammatory disease,even better than azithromycin and cefoxitin.The conformational relationship IL6-Stigmasterol with good binding degree and hydrogen bond formation was screened out for visualization.Conclusion The above research provides new ideas for further exploration of the preparation,and also provides a new research approach for the development of new preparations in hospitals through network pharmacology,bioinformatics analysis and molecular docking methods.
作者
朱洁
王青华
赵丹丹
ZHU Jie;WANG Qinghua;ZHAO Dandan(Department of Pharmacy,Huzhou Hospital of Traditional Chinese Medicine,University of Zhejiang Chinese Medical University,Zhejiang,Huzhou 313000,China)
出处
《中国现代医生》
2022年第36期6-13,共8页
China Modern Doctor
关键词
湿热瘀结型慢性盆腔炎
中药复方
紫英抗炎合剂
生物信息分析
分子对接
Chronic pelvic inflammatory disease of damp-heat stasis type
Traditional Chinese medicine compound
Ziying anti-inflammatory mixture
Bioinformatics analysis
Molecular docking
