Title of article :
QSAR Analysis for Some 1, 2-Benzisothiazol-3-one Derivatives as Caspase-3 Inhibitors by Stepwise MLR Method
Author/Authors :
Hajimahdi, Zahra Department of Medicinal Chemistry - School of Pharmacy - Shahid Beheshti University of Medical Sciences, Tehran , Safizadeh, Fatemeh Department of Medicinal Chemistry - School of Pharmacy - Shahid Beheshti University of Medical Sciences, Tehran , Zarghi, Afshin Department of Medicinal Chemistry - School of Pharmacy - Shahid Beheshti University of Medical Sciences, Tehran
Abstract :
Caspase-3 inhibitory activities of some 1,2- benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (QSAR) using stepwise-multiple linear regression (SW-MLR) method. The built model was robust and predictive with correlation coefficient (R2) of 0.91 and 0.59 for training and test groups, respectively. The quality of the model was evaluated by leave-one out (LOO) cross validation (LOO correlation coefficient, ( Q2) of 0.80). The results indicate that the descriptors related to the electronegativity, the atomic masses, the atomic van der Waals volumes and R--CX--R Atom-centered fragments play a more significant role in caspase-3 inhibitory activity.
Keywords :
QSAR , 1, 2-Benzisothiazol-3-one derivatives , Caspase-3 inhibitors , Stepwise MLR
Journal title :
Astroparticle Physics
