원문정보
초록
영어
Caspases, a family of cysteinyl aspartate-specific proteases plays a central role in the regulation and the execution of apoptotic cell death. Activation of caspases-3 stimulates a signaling pathway that ultimately leads to the death of the cell. Hence, caspase-3 has been proven to be an effective target for reducing the amount of cellular and tissue damage. In this work, comparative molecular field analysis (CoMFA) was performed on a series of 3, 4- dihydropyrimidoindolones derivatives which are inhibitors of caspase-3. The best predictions were obtained for CoMFA model (q2 =0.676, r2 =0.990). The predictive ability of test set (r2 pred) was 0.688. Statistical parameters from the generated QSAR models indicated the data is well fitted and have high predictive ability. Our theoretical results could be useful to design novel and more potent caspase-3 derivatives.
목차
1. Introduction
2. Experimental Section
2.1. Dataset
2.2. Molecular Modeling
2.3. Alignment Method
2.4. CoMFA Model Generation
2.5. Partial Least Squares (PLS) Analysis
3. Results and Discussion
3.1. CoMFA Model Analysis
4. Conclusions
References