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초록
영어
c-Jun N-terminal kinase-3 (JNK-3) has been shown to mediate neuronal apoptosis and make the promising therapeutic target for neurodegenerative diseases such as Parkinson's disease, Alzheimer's disease, and other CNS disorders. In order to better understand the structural and chemical features of JNK-3, comparative molecular field analysis (CoMFA) was performed on a series of 3,5-disubstituted quinolines derivatives. The best predictions were obtained CoMFA model (q2=0.707, r2=0.972) and the statistical parameters from the generated 3D-QSAR models were indicated that the data are well fitted and have high predictive ability. The resulting contour map from 3D-QSAR models might be helpful to design novel and more potent JNK3 derivatives.
목차
Abstract
1. Introduction
2. Computational Methods
2.1. Inhibitor Data Set
2.2. Ligand-based Alignment Method
2.3. Generation of CoMFA and CoMSIA Field
2.4. Partial Least Square (PLS) Analysis
3. Results and Discussion
3.1. CoMFA Analysis
3.2. CoMFA Contour Map
4. Conclusion
References
1. Introduction
2. Computational Methods
2.1. Inhibitor Data Set
2.2. Ligand-based Alignment Method
2.3. Generation of CoMFA and CoMSIA Field
2.4. Partial Least Square (PLS) Analysis
3. Results and Discussion
3.1. CoMFA Analysis
3.2. CoMFA Contour Map
4. Conclusion
References
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