Earticle

초록

영어

Chemoattractant Receptor Homologous molecule expressed on Th2 cells (CRTh2) is a chemoattractant receptor with seven transmembrane helices targeted for inflammatory diseases such as asthma and allergic rhinitis. In this study, pharmacophore based Comparative Molecular Similarity Indices Analysis (CoMSIA) were performed on the series of 2- (2-(benzylthio)-1H-benzo[d]imidazol-1-yl) acetic acids derivatives. Initially, GASP module was used for generation of pharmacophore models using five highly active compounds from the dataset. Among the generated pharmacophores, the best pharmacophore model was selected based on fitness score and was used as template for the alignment of compounds which was used for CoMSIA analysis. The best predictions were obtained utilizing steric, hydrophobic and H-bond acceptor parameters showing a q2= 0.559 and r2= 0.730. 15 test set compounds was used to investigate the predictive ability of the CoMSIA model. Contour maps suggested that presence of bulky substituents and H-bond acceptor atoms at 5th position of benzene 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. Materials and Methods
  2.1. Dataset
  2.2. Pharmacophore Generation
  2.3. CoMSIA Model Calculation
  2.4. Partial Least Squares (PLS) Analysis
 3. Results and Discussion
  3.1. Pharmacophore Generation
  3.2. CoMSIA Statistical Analysis
  3.3. Validation of CoMSIA Model
  3.4. CoMSIA Contour Map Analysis
 4. Conclusion
 References

키워드

저자

• Sathya Babu [ Department of Bioinformatics, Center for Plant Molecular Biology and Biotechnology, Agricultural College and Research Institute, Tamil Nadu Agricultural University, Coimbatore 641003, India, 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