黄芩苷联合京尼平苷治疗结直肠癌关键靶点 BOP1 的分子对接机制研究.

OBJECTIVE: To explore the mechanism of block of proliferation 1(BOP1), the key target of baicalin combined with geniposide in the treatment of colorectal cancer based on multi-database combined with molecular docking technique. METHODS: The structural model of BOP1 protein target was constructed by Maestro 11. 9 software, and the active site was simulated by SiteMap algorithm. The high precision docking with baicalin and geniposide was realized by Glide algorithm, and the detailed interaction was analyzed by protein-ligand interaction profiler (PLIP) platform. RESULTS: The structural confidence of the reduction was high, and the docking scores of baicalin and geniposide with BOP1 target were respectively - 6. 401 and - 6. 241. PLIP analysis showed that the docking mainly depended on the hydrogen bond interaction. CONCLUSIONS: This study explores the possibility of baicalin combined with geniposide in the treatment of colorectal cancer by affecting BOP1, and has certain implications for the development of antitumor drugs and clinical guidance. [ABSTRACT FROM AUTHOR]