원문정보
초록
영어
Corticotropin-releasing factor receptors (CRFRs) activate the hypothalamic-pituitary-adrenal axis, which is an integral part of the fight or flight response to stress. Increase in CRH level is observed in Alzheimer’s disease and major depression and hypoglycemia. Here, we report on the relevant physicochemical parameters required for the CRFR inhibitors. Comparative molecular similarity indices analysis (CoMSIA) was performed with the derivatives of 8-substituted-2-aryl- 5-alkylaminoquinolinesas CRFR inhibitors. The best predictions were obtained for the best CoMSIA model with a q2 of 0.576 with 6 components and r2 of 0.977. The statistical parameters from the generated CoMSIA models indicated that the data are well fitted and have high predictive ability. CoMSIA contour maps could be useful in the designing of more potent and novel CRFR derivatives.
목차
1. Introduction
2. Computational Methods
2.1. Dataset
2.2. Ligand-Based Alignment Method
2.3. CoMSIA Field Generation
2.4. Partial Least Square (PLS) Analysis
3. Results and Discussion
3.1. CoMSIA Analysis
3.2. CoMSIA Contour Map
4. Conclusion