원문정보
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
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