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Exploring the medication rules and mechanism of action of national patent traditional Chinese medicine compound in the treatment of atrial fibrillation based on data mining, network pharmacology and molecular docking technology

Published on Mar. 28, 2026Total Views: 33 times Total Downloads: 9 times Download Mobile

Author: WEI Mengzhao 1 DING Jian 1 GE Lan 1, 2, 3 LIU Yelu 4 CHENG Xiaoyu 1, 2, 3

Affiliation: 1. The First Clinical Medical College of Anhui University of Chinese Medicine, Hefei 230038, China 2. Department of Cardiovascular Medicine, Geriatrics Center, The First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei 230031, China 3. Anhui Cheng's Internal Medicine School Workshop, Hefei 230031, China 4. Department of Rehabilitation, The Second People's Hospital of Anhui Province , Hefei 230041, China

Keywords: Atrial fibrillation Traditional Chinese medicine compound National patent Medication rules Mechanism of action Data mining Network pharmacology Molecular docking

DOI: 10.12173/j.issn.1005-0698.202508093

Reference: WEI Mengzhao, DING Jian, GE Lan, LIU Yelu, CHENG Xiaoyu. Exploring the medication rules and mechanism of action of national patent traditional Chinese medicine compound in the treatment of atrial fibrillation based on data mining, network pharmacology and molecular docking technology[J]. Yaowu Liuxingbingxue Zazhi, 2026, 35(3): 295-307. DOI: 10.12173/j.issn.1005-0698.202508093.[Article in Chinese]

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Abstract

Objective  To analyze the medication rules of national patent traditional Chinese medicine (TCM) compound prescriptions for the treatment of atrial fibrillation (AF) and explore the potential mechanism of action of the core drug combinations.

Methods  Patent TCM compound prescriptions for AF were retrieved from China National Intellectual Property Administration patent database, and a drug database was established. Frequency statistics, association rules, and cluster analysis were used to summarize the prescription rules and screen out the core drug combinations. Network pharmacology was further applied to predict the active components, targets, and signaling pathways, and molecular docking was used to verify the mechanism of action.

Results  A total of 188 patent compound prescriptions for AF were included, involving 304 types of TCMs. High-frequency drugs included Ophiopogon Radix, Salviae Miltiorrhizae Radix et Rhizoma, and Rehmannia Radix, with warm and sweet properties, mostly belonging to the heart meridian, and the main functions were tonifying deficiency, circulating blood and transforming stasis, and calming the mind. Association rules mining yielded 13 drug pairs, and cluster analysis identified 5 drug combinations, among which Ophiopogon Radix-Glycyrrhizae Radix Preparata-Rehmannia Radix was the core drug combination. Network pharmacology identified 11 active components and 72 target proteins, with key targets including AKT1, HSP90AA1, and MAPK1, mainly involving pathways such as chemical carcinogenesis-receptor activation and lipid me-tabolism-atherosclerosis. Molecular docking results showed that CYP2C19 with diosgenin, CYP2C19 with daturilin, AKT1 with danshenol A, and PIK3CA with dihydrochelerythrine all exhibited strong binding activity.

Conclusion  The treatment of AF with national patent TCM compound prescriptions mainly focuses on tonifying qi and nourishing yin to restore the pulse, supplemented by promoting blood circulation, clearing heat, and calming the mind. The core drug combination of Ophiopogon Radix-Glycyrrhizae Radix Preparata-Rehmannia Radix may exert therapeutic effects on AF through components such as danshenol A and dihydrochelerythrine, acting on key targets such as AKT1 and CYP2C19, and regulating pathways such as chemical carcinogenesis-receptor activation and lipid metabo-lism-atherosclerosis.

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