원문정보
초록
영어
CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. The neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Antagonist of CXCR2 may reduce the neutrophil chemotaxis and alter the inflammatory response. Hence, in the present study, ligand based Comparative molecular field analysis (CoMFA) was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6- alkyl derivatives. The optimum CoMFA model was obtained with statistically significant cross- validated coefficients (q2) of 0.568 and conventional coefficients (r2) of 0.975. The contour maps suggest the important structural modifications and this study can be used to guide the development of potent CXCR2 antagonist.
목차
1. Introduction
2. Materials and Methods
2.1. Data Set
2.2. Structural Alignment
2.3. CoMFA Analysis
2.4. Partial Least Square (PLS) Analysis
2.5. Predictive Correlation Coefficient (r2pred)
3. Results and Discussion
3.1. CoMFA Statistical Analysis
3.2. Mapping of CoMFA Contour Map
4. Conclusion
References