摘要
该研究采用液质联用技术对黄丝郁金、醋黄丝郁金饮片和给药血清的化学成分进行分析,结合数据库二级谱图及文献,分析鉴定黄丝郁金和醋黄丝郁金的化学成分及入血成分。检索原发性痛经的疾病靶点,对入血成分和疾病的交集靶点进行蛋白质互作网络分析、GO和KEGG通路富集分析,并构建入血成分-靶点-通路图,使用AutoDock软件对核心成分和核心靶点进行分子对接验证。从黄丝郁金和醋黄丝郁金中鉴定出44个化学成分,并初步鉴定出18个入血成分,结合网络药理学得到原莪术烯醇、对羟基苯甲酸异丁酯、阿魏酸、莪术奥酮二醇等8个核心成分,IL-6、ESR1、PTGS2等10个核心靶点,核心靶点主要分布在心、肝、子宫及平滑肌等组织器官。分子对接结果显示核心成分与核心靶点结合性较好,推断黄丝郁金和醋黄丝郁金可能通过雌激素、卵巢类固醇生成、TNF、HIF-1、IL-17等信号通路发挥对原发性痛经的治疗作用。该实验初步阐明了黄丝郁金、醋黄丝郁金的入血成分及其作用机制,为深入研究黄丝郁金及醋黄丝郁金药效物质基础及临床应用提供了参考。
Liquid chromatography-mass spectrometry was employed to analyze the chemical components in Curcuma longa tuberous roots(HSYJ), C. longa tuberous roots processed with vinegar(CHSYJ), and rat serum after the administration. The active components of HSYJ and CHSYJ absorbed in serum were identified based on the secondary spectrum of database and literature. The targets of primary dysmenorrhea was screened out from database. The protein-protein interaction network analysis, gene ontology(GO) functional annotation, and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis were performed for the common targets shared by the drug active components in serum and primary dysmenorrhea, and the component-target-pathway network was constructed. AutoDock was used to conduct molecular docking between the core components and targets. A total of 44 chemical components were identified from HSYJ and CHSYJ, including 18 absorbed in serum. On the basis of network pharmacology, we identified 8 core components(including procurcumenol, isobutyl p-hydroxybenzoate, ferulic acid, and zedoarondiol) and 10 core targets [including interleukin-6(IL-6), estrogen receptor 1(ESR1), and prostaglandin-endoperoxide synthase 2(PTGS2)]. The core targets were mainly distributed in the heart, liver, uterus, and smooth muscle. The molecular docking results showed that the core components were well bound to the core targets, indicating that HSYJ and CHSYJ may exert therapeutic effect on primary dysmenorrhea via estrogen, ovarian steroidogenesis, tumor necrosis factor(TNF), hypoxia-inducible factor-1(HIF-1), IL-17 and other signaling pathways. This study clarifies the HSYJ and CHSYJ components absorbed in serum, as well as the corresponding mechanism, providing a reference for further elucidating the therapeutic material basis and clinical application of HSYJ and CHSYJ.
作者
彭颖
东宝花
蒋云秀
吴杰
曹马怡洁
胡昌江
许润春
陈志敏
PENG Ying;DONG Bao-hua;JIANG Yun-xiu;WU Jie;CAO Ma-yi-jie;HU Chang-jiang;XU Run-chun;CHEN Zhi-min(School of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China;State Key Laboratory of Southwestern Chinese Medicine Resources,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China;Sichuan Intangible Cultural Heritage Protection and Inheritance Base,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China;Key Laboratory of Chinese Medicine Formulations Particle Mass and Clinical Evaluation,Chengdu 611137,China)
出处
《中国中药杂志》
CAS
CSCD
北大核心
2023年第3期649-659,共11页
China Journal of Chinese Materia Medica
基金
国家自然科学基金青年基金项目(82204624)
中国博士后科学基金会项目(2020M673567XB)
成都中医药大学西南特色中药资源重点实验室开放研究基金项目(2020QNJS005,2020JCRC014)。
关键词
黄丝郁金
醋炙
原发性痛经
网络药理学
分子对接
Curcuma longa tuberous roots
processing with vinegar
primary dysmenorrhea
network pharmacology
molecular docking
