원문정보
초록
영어
Corticotropin-releasing actor receptors (CRFRs) activates the hypothalamic pituitary adrenal axis, one of the 2 parts of the fight or flight response to stress. Increased CRH production has is associated with Alzheimer's disease and major depression and hypoglycemia. In this study, we report the important structural and chemical parameters for CRFR inhibitors using the derivatives of 8-substituted-2-aryl-5-alkylaminoquinolines. A 3D QSAR study, Comparative molecular field analysis (CoMFA) was performed. The best predictions were obtained for the best CoMFA model with a q2 of 0.607 with 6 components and r2 of 0.991. The statistical parameters from the generated CoMFA models indicated that the data are well fitted and have high predictive ability. The contour map resulted from the CoMFA models might be helpful in the future designing of novel and more potent CRFR derivatives.
목차
1. Introduction
2. Computational Methods
2.1. Data Set
2.2. Ligand-based Alignment Method
2.3. CoMFA Field Generation
2.4. Partial Least Square (PLS) Analysis
3. Results and Discussion
3.1. CoMFA Analysis
3.2. CoMFA Contour Map
4. Conclusion
References