基于数据挖掘和网络药理学探讨中医药治疗支气管扩张症组方规律及作用机制OACSTPCD
Medication rules and mechanism of traditional Chinese medicine in the treatment of bronchiectasis based on data mining and network pharmacology
目的 运用数据挖掘和网络药理学方法探讨中医药治疗支气管扩张症(支扩)的用药规律及作用机制.方法 检索中国知网、万方、维普、PubMed等数据库中收集运用中药复方治疗支扩的临床研究文献,提取方药信息并构建数据库,分析组方规律;运用网络药理学分析高频药物组合的作用机制并通过分子对接进行反向验证.结果 纳入文献 252 篇,收集处方284 首,涉及中药242 味,使用频率较高的中物有甘草、黄芩、桔梗、桑白皮、薏苡仁、鱼腥草,具有强关联性的药物组合是薏苡仁、冬瓜子;薏苡仁、冬瓜子主要成分有谷甾醇、豆甾醇、扁桃醇、奥马因、亚麻酸等,治疗支扩的靶点 86 个,蛋白激酶 1(AKT1)、白介素-6(IL-6)、原癌基因酪氨酸蛋白激酶(SRC)、信号传导及转录激活蛋白 3(STAT3)、表皮生长因子受体(EGFR)为其核心靶点,通过细胞对化学压力、氧化应激、细菌分子的反应和炎症细胞的迁移、黏附等生物过程发挥作用,涉及糖尿病并发症中的晚期糖基化终产物及其受体(AGE-RAGE)、缺氧诱导因子-1(HIF-1)、核转录因子-κB(NF-κB)等信号通路.分子对接结果表明核心靶点与主要活性成分对接良好,具有稳定的结合能.结论 初步阐明了中药复方治疗支扩多以清肺解毒、化痰消痈为主,从分子水平揭示了核心药物组合薏苡仁-冬瓜子治疗支扩的机制,为临床应用和药物开发提供理论基础.
Objective To investigate the medication rules and molecular mechanism of traditional Chinese medicine(TCM)in the treatment of bronchiectasis based on data mining and network pharmacology.Methods The clinical literature on the treatment of bronchiectasis by TCM compounds were collected from CNKI,Wanfang Data,VIP,and PubMed Database.The information of TCM compounds were extracted and the database was built to explore the medication rules.The key targets and mechanism of action of high frequency drug combinations were analyzed by network pharmacology method and verified by molecular docking.Results Totally 252 literatures were included,and 284 prescriptions were selected,involving 242 Chinese herbs.The most frequently used drugs were Glycyrrhiza rhizome,Scutellaria baicalensis,Platycodon,Morus alba,Coix lacryma and Houttuynia cordata,and the drug combination with strong correlation was"Coix lacryma-Benincasa seed".The key active components of"Coix lacryma-Benincasa seed"combination are sitosterol,stigmasterol,mandenol,linolenic acid,etc.There were 86 targets in the treatment of bronchiectasis,and RAC-alpha serine/threonine-protein kinase(AKT1),interleukin-6(IL-6),proto-oncogene tyrosine-protein kinase(SRC),signal transducer and activator of transcription 3(STAT3),Epidermal growth factor receptor(EGFR)were the core targets.It plays a role through the cellular response to chemical stress,oxidative stress,bacterial molecules,migration and adhesion of inflammatory cells,involving advanced glycation end products-advanced glycation end products receptor(AGE-RAGE),hypoxia inducing factor-1(HIF-1),and nuclear transcription factor kappa-B(NF-κB)signaling pathways.Molecular docking results showed that the main components docked well with the core targets and had stable binding energy.Conclusion Chinese medicine primarily focuses on clearing heat,resolving phlegm,relieving cough,and expelling pus while treating bronchiectasis.From molecular level reveals the mechanism of"Coix lacryma-Benincasa seed"in the treatment of bronchiectasis,providing theoretical basis for clinical application and drug development.
焦欣;吴文玉;邵阿雪;何清清;王凯
广州中医药大学第一临床医学院,广东 广州 510405||广州中医药大学第一附属医院,广东 广州 510405
中医学
中医药支气管扩张症数据挖掘网络药理学分子对接作用机制
Traditional Chinese medicineBronchiectasisData miningNetwork pharmacologyMolecular dockingMedication rules
《药学研究》 2024 (006)
536-543 / 8
国家自然科学基金(No.81973814)
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