Exploration of the medication rules and mechanism of traditional Chinese medicine in treatment of cancer-related insomnia based on data mining, network pharmacology and molecular dynamics simulation.

Corresponding author: ZHANG Ying, zhangyingzhongyi@163.com

DOI: 10.12201/bmr.202510.00051

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  Abstract: Objective To explore the medication patterns and mechanisms of traditional Chinese medicine in treating cancer-related insomnia (CRI). Methods Selected traditional Chinese medicine prescriptions for CRI that met the inclusion and exclusion criteria from the database, counted the frequency and attributes of drugs, and conducted association rule analysis and cluster analysis; network pharmacology was used to screen for effective components, core targets, and pathways, which were then validated through molecular docking and dynamics simulations. Results A total of 181 traditional Chinese medicines were involved in the screening, most of which are cold in nature and sweet in taste, belong to the heart, liver, and spleen meridians, primarily consisting of tonifying, sedative, and heat-clearing herbs. The most frequently used herbs were licorice, sour jujube seed, dragon bone, and poria, containing a total of 122 active components, 254 targets, and 108 drug-disease common targets; the main active components include quercetin, kaempferol, naringenin, and 4-O-Methylglabridin, while core targets include TNF, IL1B, IL6, AKT1, CASP3, and MMP9, involving Lipid and atherosclerosis, AGE-RAGE signaling pathway in diabetic complications, Pathways in cancer. Molecular docking and dynamics simulations showed that stable structures can form between core targets and their active components. Conclusion We confirm through multidimensional data analysis that treating CRI often employs methods of tonifying deficiencies and purging excesses, addressing both symptoms and root causes, and achieving the goal of treating CRI through multiple components, targets, and pathways.

  Key words: cancer-related insomnia; data mining; network pharmacology; molecular docking; molecular dynamics simulation

  Submit time: 27 October 2025

  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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