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

DOI: 10.12201/bmr.202601.00071

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  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

  Submit time: 26 January 2026

  Copyright: The copyright holder for this preprint is the author/funder, who has granted biomedRxiv a license to display the preprint in perpetuity.
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