3D-QSAR analysis of anilinoquinoline inhibitors of colony stimulating factor-1 kinase (cFMS): implementation of field-based molecular alignment

2013 ◽  
Vol 22 (11) ◽  
pp. 5167-5183 ◽  
Author(s):  
Archana Kumari ◽  
Maninder Kaur ◽  
Malkeet Singh Bahia ◽  
Om Silakari
Keyword(s):  
3D Qsar ◽  
Molecular Alignment ◽  
Colony Stimulating Factor ◽  
Qsar Analysis ◽  
Stimulating Factor

3D-QSAR and Docking Studies on Pyrimidine Derivatives as CSF-1R Inhibitors

2020 ◽  
Vol 17 (3) ◽  
pp. 341-355
Author(s):  
Ya-ting Deng ◽  
Jun-wei Wang ◽  
Han Chu ◽  
Juan Wang ◽  
Yong Hu ◽  
...  
Keyword(s):  
Poor Prognosis ◽  
3D Qsar ◽  
Docking Studies ◽  
Colony Stimulating Factor ◽  
Training Set ◽  
Pyrimidine Derivatives ◽  
Comfa Model ◽  
Inhibitory Activities ◽  
The Relationship ◽  
Stimulating Factor

Background: Colony Stimulating Factor-1 Receptor (CSF-1R) is associated with malignancy, invasiveness and poor prognosis of tumors, and pyrimidine derivatives are considered as a novel class of CSF-1R inhibitor. Methods: To explore the relationship between the structures of substituted pyrimidine derivatives and their inhibitory activities against CSF-1R, CoMFA and CoMSIA analyses, and molecular docking studies were performed on a dataset of forty-four compounds. Results: We found in CoMFA model including steric and electrostatic fields for the training set, the cross-validated q2 value was 0.617 and the non-cross-validated r2 value was 0.983. While, the crossvalidated q2 value was 0.637 and the non-cross-validated r2 value was 0.984 in CoMSIA Model which include steric, electrostatic and hydrophobic fields. 3D equipotential maps generated from CoMFA and CoMSIA along with the docking binding structures provided enough information about the structural requirements for better activity. Conclusion: The data generated from the present study helped us to predict the activity of new inhibitors and further design some novel and potent CSF-1R inhibitors.

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