摘要
目的:分析预测妇科千金胶囊中潜在的质量标志物(Q-Marker)。方法:利用UPLC-Q-TOF-MS技术分析鉴定妇科千金胶囊小分子全组分;利用GeneCards、OMIM、TTD等数据库分析有效成分与慢性盆腔炎疾病的靶标、通路,并在Cytoscape软件中绘制出“全成分-炎症靶点”对接网络,预测出药效相关性最大的核心化合物指标。采用AutoDock Tools 1.5.6和PyMol将核心化合物与关键靶点进行分子对接及可视化处理,进一步预测和验证所筛选的潜在Q-Marker。结果:在正、负离子扫描模式下,从妇科千金胶囊中共鉴定出42个小分子化学成分;通过网络药理学技术,筛选和分析得到妇科千金胶囊中与慢性盆腔炎相关的37个活性成分和155个靶点,KEGG分析表明其主要从AGE-RAGE信号通路、NF-κB信号通路、PI3K-Akt信号通路、JAK-STAT信号通路等实现对慢性盆腔炎的治疗,提示槲皮素、异鼠李素、染料木素、芹菜素、山柰酚、穿心莲内酯、藁本内酯、芒柄花素、小檗碱等9个成分,可能为妇科千金胶囊治疗慢性盆腔炎的潜在Q-Marker。结论:通过LC-MS全组分分析鉴定和网络药理学关联分析,预测分析妇科千金胶囊治疗慢性盆腔炎的潜在Q-Marker,为筛选妇科千金胶囊及其复方制剂质控的关键质量属性提供依据。
Objective:To analyze and predict the potential quality Marker(Q-Marker)in Fuke qianjin capsules.Methods:The small molecule components of Fuke qianjin capsules were analyzed and identified by UPLC-Q-TOF-MS.GeneCards,OMIM,TTD and other databases were used to analyze the targets and pathways of active ingredients and chronic pelvic inflammatory disease,and the"whole components-inflammatory targets"connection network was drawn by Cytoscape software to predict the core compound indexes with the greatest pharmacological correlation.AutoDock Tools 1.5.6 and PyMol were used to conduct molecular docking and visualization processing between core compounds and key targets,the potential Q-Marker screened was further predicted and verified.Results:A total of 42 small molecular components were identified from Fuke qianjin capsules under posltive and negative ion scanning mode.Through network pharmacological technology,37 active ingredients and 155 targets in Fuke qianjin capsules related to chronic pelvic inflammation were screened and analyzed.KEGG analysis showed that chronic pelvic inflammatory disease was mainly treated by AGE-RAGE signaling pathway,NF-κB signaling pathway,PI3 K-Akt signaling pathway,JAK-STAT signaling pathway,etc,it was suggested that quercetin,isorhamnetin,genistein,apigenin,kaempferol,andrographolide,ligustilide,formononetin and berberine may be potential Q-Markers for Fuke qianjin capsules in the treatment of chronic pelvic inflammatory disease.Conclusion:Through LC-MS whole-component analysis and network pharmacological association analysis,the potential Q-Marker of Fuke qianjin capsules in the treatment of chronic pelvic inflammation is predicted and analyzed,which provides a basis for screening the key quality attributes of Fuke qianjin capsules and its compound preparations for quality control.
作者
钟雪梅
吴亿晗
成颜芬
李维
龚云
章津铭
邹亮
ZHONG Xue-mei;WU Yi-han;CHENG Yan-fen;LI Wei;GONG Yun;ZHANG Jin-ming;ZOU Liang(College of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China;School of Food and Biological Engineering,Chengdu University,Chengdu 610106,China;Zhuzhou Qianjin Pharmaceutical Co.,Ltd.,Zhuzhou 412003,China)
出处
《中药材》
CAS
北大核心
2022年第3期620-628,共9页
Journal of Chinese Medicinal Materials
基金
临床药学成都市医学重点学科建设项目
中华中医药学会青年人才托举工程-中国科协立项项目(QNRC1-01)
作者简介
钟雪梅(1996-),女,在读硕士研究生,专业方向:中药新制剂、新剂型、新技术研究,Tel:18780040062,E-mail:2295945909@qq.com;通讯作者:邹亮,Tel:13558769050,E-mail:zouliangcdu@126.com。
