To explore the potential molecular mechanisms underlying the occurrence and development of liver cancer based on bioinformaticsand to screen and validate the mechanisms and targets of Biejiajian Pill（鳖甲煎丸，BJJP）on liver cancer.

Single-cell data of hepatocellular carcinoma（HCC）was downloaded from the GEO database，processedand subjected to communication analysis，enrichment and metabolic analysis，and reanalysis of cellular subpopulations. Subsequently，the components and action targets of BJJP were collected，and in conjunction with transcriptomic results，the intersection targets between BJJP and HCC were identified and analyzed. Finally，protein and small molecule information was obtained from the PDB and PubChem databases to simulate drug-target molecular docking. A computational dynamics simulation environment was constructed to assess the interactions.

Transcriptomic analysis revealed that intercellular communication was more active in the peritumoral group of HCC. The cells were predominantly enriched in pathways related to cell cycle checkpoints and immune responses. The hepatocyte metabolism was active，while immune cell metabolism was suppressed. The natural killer（NK）cells gradually evolved from possessing normal cytotoxic capabilities to lower capabilities，and hepatocytes gradually transformed from normal to cancerous cells. Network pharmacology results showed that BJJP potentially regulated 124 targets in HCC，mostly enriched in pathways such as immune response，inflammatory response，glycolysisand interleukin-17. Molecular docking was performed with key proteins and potential drug action targets，and the top three with the strongest binding affinity were subjected to dynamic simulation，which showed that these three receptor-ligand complexes were relatively stable.

HCCcells may promote malignant proliferation and immune escape by disrupting cell cycle and immune functions. BJJP may achieve antitumor effects by regulating pathways such as anti-inflammatory，immune responseand cell division. The key drug-target relationships were validated with good results in molecular docking and molecular dynamics，demonstrating their favorable binding affinity.