3D-QSAR Studies on Diaryltriazines Derivatives as Antitrypanosomal Agents

OBJECTIVE To develop a predictable three-dimensional quantitative structure activity relationship(3D-QSAR) model for designing novel diaryltriazines derivatives as antitrypanosomal agents.METHODS A series of diaryltriazine derivatives which had antitrypanosomal activity were subjected to 3D-QSAR studies using the comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA) approaches.RESULTS The CoMFA model includes steric and electrostatic fields for the training set with the crossvalidated q² value of 0.697 and the non-cross-validated r² value of 0.998. The cross-validated q² value of CoMSIA Model was 0.561 and the non-cross-vaildated r² value was 0.966. The high value of q² and r² indcated that the two model had high ability of fitting and forecasting.CONCLUSION The estabilished CoMFA and CoMSIA models have good predictive power, and provid a good insight into the SAR in 3D space and a promising guideline in designing more potent diaryltriazines derivatives.