원문정보
초록
영어
5-hydroxytryptamine (serotonin) receptor (5-HT7R) 7 is one of G-Protein coupled receptors, which is activated by the neurotransmitter Serotonin. After activation by serotonin, 5-HT7 activates the production of the intracellular signaling molecule cyclic AMP. 5-HT7 receptor has been found to be involved in the pathophysiology of various disorders. It is reported that 5-HT7 receptor antagonists can be used as antidepressant agents. In this study, we report the important structural and chemical parameters for 2-methoxyphenylpiperazinylakanamides as 5-HT7R inhibitors. A 3D QSAR study based on comparative molecular field analysis (CoMFA) was performed. The best predictions were obtained for the best CoMFA model with q2 of 0.594 with 6 components, r2 of 0.986, Fisher value as 60.607, and an estimated standard error of 0.043. The predictive ability of the test set was 0.602. Results obtained the CoMFA models suggest that the data are well fitted and have high predictive ability. The contour maps are generated and studied. The contour analyses may serve as tool in the future for designing of novel and more potent 5-HT7R 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