Molecular mechanisms of traditional vietnamese medicine in hepatobiliary diseases: a network pharmacology and docking study

Introduction: Hepatobiliary diseases pose major health challenges. While traditional Vietnamese medicine (TVM) is widely applied for the treatment of these conditions, prescription patterns and pharmacology remain unclear. This study aims to analyze TVM herbal combinations for chronic hepatitis, cirrhosis, and gallstones, and to explore their molecular mechanisms using network pharmacology and molecular docking. Methods: We analyzed 534 prescriptions from 27 sources. Data were processed using Excel and R (Apriori algorithm) for frequency and association rule mining. Active compounds and targets were identified via TCMSP, HERB, ETCM, and BATMAN-TCM. Network pharmacology mapped herb-compound-target-pathway interactions. Molecular docking (CB-Dock2) predicted binding affinities of key compounds with gallstone-related proteins. Results: Yin Chen (24.78%) and Zhi Zi were top herbs for chronic hepatitis; Gan Cao (15.91%) and Bai Zhu for cirrhosis; Jin Qian Cao (56.52%) and Yin Chen for gallstones. Cold nature and bitter taste predominated across all conditions. Key combinations included Yin Chen–Zhi Zi, Gan Cao–Bai Zhu, and Jin Qian Cao–Yin Chen. Network pharmacology highlighted β-sitosterol as a central compound targeting NR1H4 (PDB ID: 5Y1J). Docking confirmed moderately strong binding (Vina score: –7.8 kcal/mol), suggesting therapeutic potential. Conclusions: This study systematically reveals TVM prescription patterns for hepatobiliary diseases and identifies β-sitosterol as a promising multi-target agent. These findings provide a mechanistic basis to integrate TVM into modern therapy, pending further experimental validation.