Quantitative Structure-activity Relationships Studies of 2,3-Diaryl-1,3-thiazolidin-4-ones Analogues
Pei Zhang · Journal of Huaihua University · 2008
To analyze the QSAR of 2,3-Diaryl-1,3-thiazolidin-4-ones,the MM+geometry optimization and AM1 quantum chemical indexes had been performed.It can be concluded as follows:1)2,3-Diaryl-1,3-thiazolidin-4-ones,the activity of anti-HIV is depended by the Elumo,DELH,polar,surf,dopi and the charge of the thiazolidin ring,as the charge of the thiazolidin increase,the activity of anti-HIV is reinforce.2)A reasonable molecular modeling equation was achieved with a quite high correlation coefficient(R=0.954)by a stepwise multiple regression(SMR)for the prediction of the anti-HIV activity.The performance of the model was tested through cross-validation by the leave-one-out procedure(LOO)and satisfactory results were obtained(R2=0.757),which shows the estimation stability and prediction of the model based on the quantum chemical indexes.