Earticle

초록

영어

Focal adhesion kinase (FAK) is a potential target for the treatment of primary cancers as well as prevention of tumor metastasis. To understand the structural and chemical features of FAK inhibitors, we report comparative molecular field analysis (CoMFA) for the series of 7H-pyrrolo(2,3-d)pyrimidines. The CoMFA models showed good correlation between the actual and predicted values for training set molecules. Our results indicated the ligand-based alignment has produced better statistical results for CoMFA (q2 = 0.505, r2 = 0.950). Both models were validated using test set compounds, and gave good predictive values of 0.537. The statistical parameters from the generated 3D-QSAR models were indicated that the data are well fitted and have high predictive ability. The contour map from 3D-QSAR models explains nicely the structure–activity relationships of FAK inhibitors and our results would give proper guidelines to further enhance the activity of novel inhibitors.

목차

Abstract
 1. Introduction
 2. Computational methods
  2.1. Inhibitor data set
  2.2. Ligand-based alignment method
  2.3. Generation of CoMFA Field
  2.4. Partial least square (PLS) analysis
 3. Results and Discussion
  3.1. CoMFA analysis
  3.2. CoMFA contour map
 4. Conclusion
 References

키워드

저자

• Thirumurthy Madhavan [ Centre for Bioinformatics, Department of Biochemistry, School of life sciences, University of Madras ] 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