qsar analysis for some 1, 2-benzisothiazol-3-one derivatives as caspase-3 inhibitors by stepwise mlr method

Authors

zahra hajimahdi department of medicinal chemistry, school of pharmacy, shahid beheshti university of medical sciences, tehran, iran.

fatemeh safizadeh department of medicinal chemistry, school of pharmacy, shahid beheshti university of medical sciences, tehran, iran.

afshin zarghi shahid beheshti univ. med. sci.

abstract

caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. 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.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

QSAR Analysis for Some 1, 2-Benzisothiazol-3-one Derivatives as Caspase-3 Inhibitors by Stepwise MLR Method

Caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. Hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. Caspase-3 inhibitory activities of some 1,2-benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (QSAR) using ste...

full text

QSAR Analysis for Some 1, 2-Benzisothiazol-3-one Derivatives as Caspase-3 Inhibitors by Stepwise MLR Method

Caspase-3, one of the dominant effectors caspases, is activated in almost every model of apoptosis with various signaling pathways. Hence, inhibition of caspase-3 has become an attractive target in the treatment of neurodegenerative diseases. Caspase-3 inhibitory activities of some 1,2-benzisothiazol-3-one derivatives were modeled by quantitative structure–activity relationship (QSAR) using ste...

full text

QSAR Analysis for Some 1, 2-Benzisothiazol-3-one Derivatives as Caspase-3 Inhibitors by Stepwise MLR Method

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 (R(2)) of 0.91 and 0.59 for training and test groups, respectively. The quality of the model was evaluated by leave-one o...

full text

Design, synthesis and evaluation of 1,2-benzisothiazol-3-one derivatives as potent caspase-3 inhibitors.

A number of 1,2-benzisothiazol-3-one derivatives were prepared through structural modification of the original compound from high-throughput screening. Some analogues (e.g., 6b, 6r, 6s and 6w) were identified as novel and potent caspase inhibitors with IC50 of nanomolar. Structure-activity relationship (SAR) studies for caspase-3 inhibition were evaluated in vitro. Molecular modeling studies pr...

full text

preliminary mlr studies of antimicrobial activity of some 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives

quantitative structure-activity relationship (qsar) studies of a series of substituted 3-hydroxy-pyridine-4-ones and 3-hydroxy-pyran-4-ones as antibacterial and antifungal agents against a variety of microorganisms were performed. multiple linear regression approach was used as variable selection method. the antimicrobial activities of these compounds against staphylococcus aureus, aspergilus n...

full text

QSAR Modeling of COX-2 Inhibitory Activity of Some Dihydropyridine and Hydroquinoline Derivatives Using Multiple Linear Regression (MLR) Method

COX-2 inhibitory activities of some 1,4-dihydropyridine and 5-oxo-1,4,5,6,7,8-hexahydroquinoline 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 0.972 and 0.531 for training and test groups, respectively. The quality of the mod...

full text

My Resources

Save resource for easier access later


Journal title:
iranian journal of pharmaceutical research

جلد ۱۵، شماره ۲، صفحات ۴۳۹-۴۴۸

Keywords
[ ' q s a r ' , 1 , 2 , ' b e n z i s o t h i a z o l ' , 3 , ' o n e d e r i v a t i v e s ' , ' c a s p a s e ' , ' 3 i n h i b i t o r s ' ]

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023