Earticle

초록

영어

CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile- 6-alkyl derivatives. The best HQSAR model was obtained using atoms, bonds, and chirality as fragment distinction parameter using hologram length 151 and 6 components with fragment size of minimum 4 and maximum 7. Significant cross-validated correlation coefficient (q2=0.774) and non cross-validated correlation coefficients (r2=0.977) were obtained. The model was then used to evaluate the six external test compounds and its r2 pred was found to be 0.614. Contribution map show that presence of cyclopropyl ring and its bulkier substituent’s makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of novel and structurally related CXCR2 antagonists.

목차

Abstract
 1. Introduction
 2. Materials and Methods
  2.1. Data Set
  2.2. HQSAR
  2.3. Predictive Correlation Coefficient (r2pred)
 3. Results and Discussion
  3.1. HQSAR Analysis
  3.2. HQSAR Contribution Map Analysis
 4. Conclusion
 References

키워드

저자

• Sathya. B [ Department of Bioinformatics, School of Bioengineering, SRM University, SRM Nagar, Kattankulathur, Chennai 603203, India ] Corresponding author

참고문헌

발행기관

간행물

표지보기 관심저널 등록

• 간행물명

  통합자연과학논문집(구 조선자연과학논문집) [Journal of Integrative Natural Science]

• 간기

  계간

• pISSN

  2005-1042

• 수록기간

  2008~2025

• 등재여부

  KCI 등재

• 십진분류

  KDC 405 DDC 505