원문정보
초록
영어
CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils and it regulates the neutrophilic inflammation in the lung diseases. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response. Hence, in the present study, ligand based Comparative Molecular Similar Indices Analysis (CoMSIA) was performed on a series of CXCR2 antagonist named pyrimidine-5- carbonitrile-6-alkyl derivatives. The optimum CoMSIA model was obtained with statistically significant cross-validated coefficients (q2) of 0.582 and conventional coefficients (r2) of 0.987 with steric, electrostatic, hydrophobic, donor and acceptor fields. 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. CoMSIA Analysis
2.4. PLS Analysis and Predictive Correlation Coefficient
3. Results and Discussions
3.1. CoMSIA Statistical Analysis
3.2. Mapping of CoMSIA Contour Map
4. Conclusion
References