通讯作者: 陈鑫, 2195424878@qq.com

DOI：10.12201/bmr.202601.00071

Exploring the medication pattern of painful diarrhea based on data mining, network pharmacology and molecular docking

• 摘要：目的：基于数据挖掘探讨《中华医典》治疗痛泻的用药规律,并运用网络药理学及分子对接技术探讨核心药物的潜在作用机制。方法：检索《中华医典5.0》中治疗痛泻的方剂,通过中医传承辅助平台V2.5进行药物频次、性味归经统计,关联规则、复杂系统熵聚类分析等方式筛选出核心药物。运用中药系统药理学数据库与分析平台(Traditional Chinese Medicine Systems Pharmacology,TCMSP)检索核心药物成分及作用靶点,与在Drugbank、GeneCards数据库检索的疾病靶点取交集,将交集基因导入String平台,由Cytoscape3.10.3构建蛋白质-蛋白质互作网络(Protein-Protein Interaction Networks,PPI)。在Metascape数据库进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)信号通路富集分析。最后将核心药物成分和关键靶点进行分子对接。结果：录入112首处方,包含138味中药,其中陈皮的出现频次最高,药物性味以辛温为主,归经以脾经最多,其次为胃经、肺经。常用药物组合35组,使用频次排名前三的分别为：陈皮-白术；陈皮-甘草；陈皮-厚朴。关联分析得出强关联组合陈皮-白术-厚朴；通过聚类分析,得到12组潜在核心药对,6个新方组合。网络药理学研究结果：核心药对陈皮-白术-厚朴主要活性成分为：柚皮素,川陈皮素,桉树醇?,3β-乙酰氧基苍术酮等。关键靶点为AKT1、TP53、PTGS2、CASP3、BCL2、PPARG、JUN等。富集通路主要为脂质及动脉粥样硬化通路,癌症通路,前列腺癌通路,结直肠癌通路等。分子对接结果显示：陈皮的有效成分柚皮素、川陈皮素和AKT1、TP53、PTGS2、CASP3、BCL2、PPARG结合稳定。结论：痛泻的病理核心为脾胃升降失和,脏腑功能失调。湿邪为关键病理因素,健脾和胃,理气祛湿为基本治则。恢复中焦升降气机为治疗关键,寒热并用,辛开苦降是本病治疗的用药特色。陈皮-白术-厚朴可能通过作用于AKT1、TP53、PTGS2、CASP3、BCL2、PPARG调控脂质及动脉粥样硬化通路,癌症通路,前列腺癌通路,结直肠癌通路发挥作用。

  关键词： 痛泻; 数据挖掘; 网络药理学; 分子对接

   

  Abstract: Objective:STo investigate the medication patterns for Painful diarrhea using data mining and explore the potential mechanisms of core herbs through network pharmacology and molecular docking.Methods:SPrescriptions for Painful diarrhea were retrieved fromSthe Chinese Medical Dictionary 5.0. The TCM Inheritance Assist Platform V2.5 was employed to analyze herb frequency, properties, meridian tropism, association rules, and entropy clustering to identify core herbs. Active components and targets of core herbs were obtained from the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database. Disease targets were collected from DrugBank and GeneCards, and overlapping targets were analyzed via STRING and visualized as a protein-protein interaction (PPI) network using Cytoscape 3.10.3. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using Metascape. Molecular docking validated interactions between core components and key targets.Results:SA total of 112 prescriptions comprising 138 distinct herbal medicines were analyzed. Citri Reticulatae Pericarpium emerged as the most frequently used herb. The medicinal properties were predominantly ?pungent in flavor? and ?warm in nature?. The herbal meridian tropism is most frequently associated with the Spleen Meridian, followed by the Stomach and Lung Meridians. The top three frequently paired herb combinations were: Citri Reticulatae Pericarpium-Atractylodis Macrocephalae Rhizoma; Citri Reticulatae Pericarpium-Glycyrrhizae Radix et Rhizoma; Citri Reticulatae Pericarpium-Magnoliae Officinalis Cortex. Association analysis identified a strongly correlated triplet combination:SCitri Reticulatae Pericarpium-Atractylodis Macrocephalae Rhizoma-Magnoliae Officinalis Cortex?. Cluster analysis further uncovered ?12 potential core herb pairs? and ?6 novel formula combinations?. Network pharmacology analysis identified naringenin, nobiletin, eudesmol, and 3β-acetoxyatractylone as the primary active constituents of the core herb combination Citri Reticulatae Pericarpium, Atractylodis Macrocephalae Rhizoma, and Magnoliae Officinalis Cortex.Key targets were AKT1, TP53, PTGS2, CASP3, BCL2, PPARG, and JUN. Enriched pathways included lipid and atherosclerosis, as well as cancer, prostate cancer, and colorectal cancer pathways. Molecular docking confirmed stable binding of naringenin and nobiletin to AKT1, TP53, PTGS2, CASP3, BCL2, and PPARG.Conclusion:SPainful diarrhea pathogenesis involves dysregulation of spleen-stomach qi dynamics, visceral dysfunction, and internal pathogens (phlegm-dampness,damp-heat, blood stasis). Treatment principles emphasize fortifying the spleen, harmonizing the stomach, regulating qi, dispelling dampness, and restoring the movement of middle-jiao qi. Combining warm and cold herbs with pungent-opening and bitter-descending properties reflects therapeutic characteristics. Citri Reticulatae Pericarpium-Atractylodis Macrocephalae Rhizoma-Magnoliae Officinalis Cortex likely exerts effects via AKT1, TP53, PTGS2, CASP3, BCL2, and PPARG, modulating lipid metabolism, atherosclerosis, and cancer-related pathways.

  Key words: Painful diarrhea; data mining; network pharmacology; molecular docking

  提交时间：2026-01-26

  版权声明：作者本人独立拥有该论文的版权，预印本系统仅拥有论文的永久保存权利。任何人未经允许不得重复使用。
• html

• 图表

• 洪天琪, 杨笑亚, 张慧燕, 葛凯莉, 薛洋洋, 魏春山. 基于数据挖掘和网络药理学探析肝癌的用药规律及作用机制. 2024. doi: 10.12201/bmr.202407.00040

  焦琮涵, 程妍妍, 贺佳雨, 阮玉河, 李子欣, 张莹. 基于数据挖掘、网络药理学及分子动力学模拟探讨中药治疗肿瘤相关性睡眠障碍的用药规律及作用机制. 2025. doi: 10.12201/bmr.202510.00051

  蔡欣欣, 洪素茹, 吴夏阳. 基于网络药理学及分子对接技术探究枫蓼肠胃康治疗肠易激综合征的分子机制. 2025. doi: 10.12201/bmr.202504.00022

  叶德辉, 李苏平, 洪素茹, 吴夏阳. 基于网络药理学及分子对接技术探究欧龙马口服滴剂治疗过敏性鼻炎的分子机制. 2025. doi: 10.12201/bmr.202508.00023

  胡 柔, 王安宇, 黄 菁, 张黔丽, 赵 胜. 丹黄散改善糖尿病肾病的机制研究:网络药理学预测与分子对接验证. 2025. doi: 10.12201/bmr.202512.00029

  覃蓝逸, 文艺群, 陆灵娟. 基于数据挖掘和网络药理学探讨中医药治疗老年性耳聋的用药规律. 2025. doi: 10.12201/bmr.202506.00077

  蒋佳慧, 陈扬波. 基于网络药理学和分子对接技术探讨补中益气汤治疗肌少症的作用机制. 2025. doi: 10.12201/bmr.202511.00088

  卢一帆, 袁拯忠. 基于网络药理学探讨交泰丸治疗失眠作用机制. 2024. doi: 10.12201/bmr.202408.00069

  周馨蓓, 梁宁娟, 吴婷, 喻丹丹, 蒋小涵, 滕晶晶. 通过网络毒理学和分子对接策略有效探索增塑剂在肺纤维化中的毒性和分子机制：以邻苯二甲酸丁苄酯为例. 2025. doi: 10.12201/bmr.202504.00004

  陈志林, 文黛薇, 李明灯, 林琨峰. 基于网络药理学探讨小柴胡汤合瓜蒌薤白干预胃食管反流病伴胸闷的作用机制. 2025. doi: 10.12201/bmr.202511.00084

• 序号	提交日期	编号	操作
  1	2025-12-10	10.12201/bmr.202601.00071V1	下载

• 公开评论  匿名评论  仅发给作者 提交评论