基于R 语言及网络药理学与分子对接挖掘蛛网膜下腔出血组方规律
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R743.35

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Research on the Formulation Rules of Subarachnoid Hemorrhage Based on R Lan⁃ guage Mining and Network Pharmacology and Molecular Docking
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    摘要:

    目的:基于R 语言用数据挖掘和网络药理学、分子对接方法,研究中药方剂治疗蛛网膜下腔出血 的组方规律和作用机制,为临床应用提供指导。方法:用R 语言进行数据挖掘和关联规则、聚类分析方法, 研究蛛网膜下腔出血方药组方规律;进一步用网络药理学、分子对接方法,通过基因本体GO 和KEGG 通路分 析,研究核心药物组合的生物通路、与受体的结合能力,阐明其作用机制。结果:筛选得到8 567 篇文献,纳 入52 篇文献,56 首处方,含113 味中药。通过频次、归经、四气、五味分析发现高频药物多为活血化瘀药和 平肝熄风药,多归肝、心两经,多为寒、平、温性,多有辛、苦、甘味。关联分析和聚类分析得到川芎-红 花-桃仁-赤芍4 味核心药物,采用网络药理学方法筛选出50 种有效成分,66 个靶点,其中包括7 种主要成分 和6 个核心靶点,主要通过参与抑制细胞凋亡、炎症反应和氧化应激等途径发挥防止神经元受损、保护血脑屏 障、减轻脑水肿的治疗作用。分子对接显示槲皮素、木犀草素、山奈酚和IL-6、CASP3、MAPK1 具有较好结 合活性,均优于尼莫地平。结论:经处方数据挖掘得到治疗蛛网膜下腔出血方药的核心药组为川芎-红花-桃 仁-赤芍,其通过炎症反应、氧化应激、细胞凋亡等相关通路发挥防止神经元受损、保护血脑屏障等疗效,为 临床应用和实验研究提供依据。

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    Abstract:Objective:To study the formulation rules and mechanism of Chinese medicinal formulae in the treatment fo subarachnoid hemorrhage based on R language data mining,network pharmacology and molecular docking methods, in order to provide guidance for clinical application. Methods: Using R language for data mining,association rules,and cluster analysis methods,study the formulation rules of subarachnoid hemorrhage. Further,network pharmacology and molecular docking methods were used to analyze GO and KEGG pathways to study the biological pathways of core drug combinations and their binding ability to receptors,and clarify their mechanisms of action. Results:A total of 8 567 articles were selected, including 52 articles, 56 prescriptions, and 113 Chinese medicinals. Through analysis of frequency,meridian tropism,four qi and five flavors,it was found that high-frequency drugs were mostly drugs for promoting blood circulation and resolving blood stasis, and drugs for calming the liver and extinguishing wind. They mostly belong to the liver and heart meridians, with cold, calm and warm natures, as well as pungent, bitter and sweet flavors. Correlation analysis and cluster analysis identified the four core drugs of Chuanxiong Rhizoma,Carthami Flos,Persicae Semen,and Paeoniae Radix Rubra. Using network pharmacology methods,50 effective components and 66 targets were screened,including 7 main components and 6 core targets. These drugs mainly play a therapeutic role in preventing neuronal damage,protecting the blood-brain barrier,and reducing brain edema by participating in inhibition of cell apoptosis, inflammatory response, and oxidative stress. Molecular docking showed that Quercetin, Luteolin, Kaempferol, IL- 6, CASP3, MAPK1 had good binding activity, all of which were superior to Nimodipine. Conclusion: The core drug group for treating subarachnoid hemorrhage obtained through prescription data mining is Chuanxiong Rhizoma, Carthami Flos, Persicae Semen, and Paeoniae Radix Rubra, which plays a role in preventing neuronal damage and protecting the blood- brain barrier through related pathways such as inflammatory response,oxidative stress,and cell apoptosis,providing a basis for clinical application and experimental research.

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王点,朱静.基于R 语言及网络药理学与分子对接挖掘蛛网膜下腔出血组方规律[J].新中医,2023,55(13):42-51

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  • 在线发布日期: 2023-07-14
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