Author/Authors :
Shahlaei، M. نويسنده Department of Medicinal Chemistry and Nano Drug Delivery Research Center, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, I.R. Iran. , , Fassihi، A. نويسنده Department of Medicinal Chemistry and Isfahan Pharmaceutical Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, I.R. Iran. , , Nezami، A. نويسنده Department of Pediatrics, Faculty of Medicine, Lorestan University of Medical Sciences, Khoramabad, I.R.Iran. ,
Abstract :
In the present study, quantitative relationships between molecular structure and anti-tubercular activity of some 5-methyl/tri?uoromethoxy-1H-indole-2,3-dione-3-thiosemicarbazone derivatives were discovered. The detailed application of an efficient linear method and principal component regression (PCR) for the evaluation of quantitative structure activity relationships of the studied compounds is demonstrated. Components produced by principal component analysis were used as the input for a linear model development. Results indicate a linear relationship between the principal components obtained from molecular descriptors and the inhibitory activity of this set of molecules. The maximum variance in the activity of the molecules in PCR method was 73%. The performance of the developed model was tested by several validation methods.
