10-姜酚对ABL1影响的分子模拟及实验研究

Investigation of Effects of 10-Gingerol on Proto-oncogene Tyrosine-protein Kinase ABL1 in Hepatic Carcinoma Cells by Molecular Simulation and Experimental Study

目的采用分子模拟技术以及细胞实验研究探索10-姜酚(10-G)对原癌基因酪氨酸激酶ABL1(ABL1)的作用。方法采用分子对接及分子动力技术分析10-G与ABL1蛋白之间的相互关系。将10-G(10、20、30μM)刺激肝癌HepG2细胞24小时,采用Western blot技术检测磷酸化ABL1(p-ABL1)的表达。结果 10-G与ABL1之间的结合力为-7.96 kcal/mol。分子动力学模拟证实ABL1与10-G之间的结合是稳定的。10-G能显著抑制肝癌HepG2细胞中p-ABL1的表达水平(P <0.01)。结论10-G具有抑制肝癌细胞ABL1激活的作用。

Objective:To investigate the effects of 10-gingerol(10-G)on the proto-oncogene tyrosine-protein kinase ABL1 in hepatic carcinoma cells by molecular simulation techniques and cell research.Methods:The interaction between 10-G and ABL1 protein was analyzed by molecular docking and molecular dynamics techniques.After hepatic carcinoma cells HepG2 were treated with 10-G(10,20 and 30μmol/L)for 24 h,the expression level of phosphorylated ABL1(p-ABL1)was detected by Western blotting method.Results:The binding energy between 10-G and ABL1 was-7.96 kcal/mol.Molecular dynamics simulation results confirmed that the binding between ABL1 and 10-G was stable.The expression level of p-ABL1 in HepG2 cells was significantly reduced by 10-G(P<0.01).Conclusion:Treatment with 10-G exerts inhibitory effect on the activation of ABL1.