Earticle

초록

영어

Chemoattractant receptor homologous molecule expressed on Th2 cells (CRTh2) is a G-protein coupled receptor targeted for inflammatory diseases such as asthma, allergic rhinitis and atopic dermatitis. In this study, pharmacophore modeling and comparative molecular field analysis (CoMFA) were performed on the series of 2-(2- (benzylthio)-1Hbenzo[ d]imidazol-1-yl) acetic acids derivatives. Five highly active compounds were used for generation of pharmacophore models using GASP module. The best pharmacophore model was selected and used as template for the alignment of compounds which was used for CoMFA analysis. The best predictions obtained for CoMFA was q2= 0.545, r2= 0.756. The predictive ability of the model was investigated using 15 test set compounds. Contour maps suggested that presence of bulky substituents at 5th position of benzene ring connected to suphur atoms attached to imidazol ring will increase the activity of the compounds. The results obtained from this study will be useful to design more potent CRTh2 antagonists.

목차

Abstract
 1. Introduction
 2. Experimental Section
  2.1. Dataset
  2.2. Pharmacophore Generation
  2.3. CoMFA Model Calculation
  2.4. Partial Least Squares (PLS) Analysis
 3. Results and Discussion
  3.1. Pharmacophore Generation
  3.2. CoMFA Statistical Analysis
  3.3. Validation of CoMFA Model
  3.4. CoMFA Contour Map Analysis
 4. Conclusion
 References

키워드

저자

• Sathya Babu [ Department of Bioinformatics, School of Bioengineering, SRM University, SRM Nagar, Kattankulathur, Chennai 603203, India. ]
• Thirumurthy Madhavan [ 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

  2008~2026

• 등재여부

  KCI 등재

• 십진분류

  KDC 405 DDC 505