ELECTRON-TOPOLOGICAL INVESTIGATION OF THE STRUCTURE-ANTITUBERCULAR ACTIVITY RELATIONSHIP OF THIOSEMICARBAZONE DERIVATIVES

Within the framework of the electron-topological approach the structur e-antitubercular activity relationship was investigated in a series of thiosemicarbazone derivatives. The series in view included 71 compoun ds. For each compound conformational and quantum-chemical calculations were carried out. An activity feature gave a satisfactory description of the class of active compounds: two parameters, alpha(a) and P-a, e stimating the probabilities of its realization had the values equal to 0.935 and 0.914, correspondingly. At the same time the feature of ina ctivity found (''the break of activity'') was realized within the clas s of inactive compounds with the probabilities alpha(b) = 0.749 and P- b = 0.950. Eight compounds not included in the teaching sample were te sted for features presence. The results of the test demonstrated a hig h ability of the electron-topological method to predict the activity n eeded.