基于数据挖掘、网络药理学和分子对接技术的中药治疗急性肺损伤的用药规律及机制

闫莉 ,  王林洋

科学技术与工程 ›› 2025, Vol. 25 ›› Issue (33) :14141-14152

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科学技术与工程 ›› 2025, Vol. 25 ›› Issue (33) :14141-14152 DOI: 10.12404/j.issn.1671-1815.2500771
医药、卫生

基于数据挖掘、网络药理学和分子对接技术的中药治疗急性肺损伤的用药规律及机制

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Medication Rules and Mechanisms of Traditional Chinese Medicine in Treating Acute Lung Injury Utilizing Data Mining, Network Pharmacology, and Molecular Docking

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摘要

为了探究中药复方治疗急性肺损伤的用药规律和作用机制,通过数据挖掘从数据库中收集中医药内服治疗急性肺损伤的方剂,运用“古今医案云平台”进行用药频次分析、药性分析、配伍关联分析、聚类分析、复杂分析得到核心药物;利用网络药理学得到核心药物发挥作用的核心化学成分及关键核心靶点,通过分子对接的方法加以验证。结果表明:纳入方剂77首,涉及中药158味,药性以寒、温、平为主;药味以苦、甘、辛为主;归经以肺、胃、心经为主;配伍关联分析得到10组药对,聚类分析得到4类药物组合。最终得到核心药物组为甘草-桔梗-苦杏仁,关键活性成分有槲皮素、山柰酚、木犀草素、光甘草定、芒柄花黄素,关键核心靶点为TP53(tumor protein p53)、蛋白激酶B1(protein kinase B1, AKT1)、JUN(v-jun avian sarcona virus 17 oncogene homolog)、雌激素受体1(estrogen receptor 1, ESR1)、肿瘤坏死因子(tumor necrosis factor, TNF);KEGG富集分析得到相关通路119条;分子对接结果14条,对接效果良好。可见中医药治疗肺损伤以清热解毒、泻火降气,同时佐以燥湿化痰、滋补津液、扶助正气。核心药物组多含有黄酮类成分,可能通过抑制炎症因子表达和炎症反应减缓肺组织损伤,改善肺功能,起到治疗急性肺损伤的作用。该研究为中医药治疗急性肺损伤的遣方用药、组方优化和临床应用提供了新的思路。

Abstract

In order to explore the medication rules and mechanisms of action of traditional Chinese Medicine (TCM) compound prescriptions in treating acute lung injury(ALI), data mining was used to investigate TCM oral prescriptions for ALI from databases. The Ancient and Modern Medical Case Cloud Platform was utilized to conduct frequency analysis of medication usage, analysis of medicinal properties, compatibility association analysis, cluster analysis, and complex analysis to identify core medications. Network pharmacology was used to ascertain the core chemical components and key targets through which the core medications exert their effects. Molecular docking method was applied for validation. The results show that 77 traditional prescriptions are included, involving 158 Chinese medicinal herbs. The primary herbal properties are cold, warm, and neutral. The predominant herbal flavors are bitter, sweet, and pungent. The main meridian tropisms are the lung, stomach, and heart meridians. Compatibility association analysis identifies 10 herb pairs with strong synergistic relationships, while cluster analysis categorizes the herbs into 4 functional groups based on therapeutic effects. The core medication group identified is Glycyrrhiza uralensis-Platycodon grandiflorus-Armeniacae semen amarum, with key active components including quercetin, kaempferol, luteolin, glabridin, and formononetin. The key targets are tumor protein p53 (TP53), Protein kinase B1 (AKT1), JUN (v-jun avian sarcoma virus 17 oncogene homolog), estrogen receptor 1 (ESR1), and tumor necrosis factor (TNF). KEGG enrichment analysis reveals 119 related pathways, and molecular docking results show 14 good docking effects. It is concluded that TCM treatment for lung injury focuses on clearing heat and detoxifying, purging fire and descending Qi, while also assisting with drying dampness and resolving phlegm, nourishing body fluids and supporting vital Qi. The core medication group often contains flavonoids, which may treat ALI by inhibiting the expression of inflammatory factors and responses, reducing lung tissue damage and improving lung function. This study provides novel insights into the formulation design, prescription optimization, and clinical application of TCM in the treatment of ALI.

关键词

急性肺损伤 / 数据挖掘 / 用药规律 / 网络药理学 / 作用机制

Key words

acute lung injury / data mining / medication rule / network pharmacology / mechanism of action

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闫莉, 王林洋. 基于数据挖掘、网络药理学和分子对接技术的中药治疗急性肺损伤的用药规律及机制[J]. 科学技术与工程, 2025, 25(33): 14141-14152 DOI:10.12404/j.issn.1671-1815.2500771
YAN Li, WANG Lin-yang. Medication Rules and Mechanisms of Traditional Chinese Medicine in Treating Acute Lung Injury Utilizing Data Mining, Network Pharmacology, and Molecular Docking[J]. Science Technology and Engineering, 2025, 25(33): 14141-14152 DOI:10.12404/j.issn.1671-1815.2500771

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基金资助

新疆维吾尔自治区自然科学基金(2024D01C145)

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