A predictive study of titanocene dichloride derivatives activity inside DFT

[摘要] A QSAR (Quantitative Structure- Activity Relationship) study was performed to evaluate the relative toxicity of 25 of titanocene dichloride derivatives. The quantum chemical descriptor molecular was calculated using DFT methods. The validations indicated that the QSAR model built was robust and satisfactory (R2=77.71; Q2 LOO=68.96; RMSE=0.27; F=18.59; Q2ext =68.75). This validation afforded good predictive performance as assumed from internal and external confirmation. We have therefore apply this model to predict the biological activity of Bismethyl titanocene dichloride, the value obtained for the IC50 72.3E-5M is widely better than tamoxifen substituted with titanocene.

[学科分类] 药理学