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

Archana Kumari, Maninder Kaur, Malkeet Singh Bahia, Om Silakari

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Colony-stimulating factor-1 receptor (cFMS) serves as a binding site for colony-stimulating factor-1 and is primarily involved in the growth and differentiation of monocytes and macrophages. This crucial function of cFMS links it to various immune system-related disease conditions, such as rheumatoid arthritis, cancer, and immune nephritis. Hence, the potent inhibitors of cFMS may serve novel therapeutic benefits for the treatment of mentioned disease conditions. In the present study, a set of 46 anilinoquinoline derivatives was utilized to perform atom-based 3D-QSAR analysis. The best 3D-QSAR model was selected on the basis of the highest value of Q test 2, i.e., 0.535. The selected model also displayed high values of R train 2 (0.974), Pearson-r (0.826), and the lowest value of SD (0.099). The contour plots generated for different properties helped to understand biological activity variation pattern with structural changes in molecule at appropriate sites. Therefore, the selected 3D-QSAR model and information revealed from it would provide beneficial guidance for the designing of new potent cFMS inhibitors that can further be explored as novel therapeutic agents for various immune system-related disease conditions.

Original languageEnglish
Pages (from-to)5167-5183
Number of pages17
JournalMedicinal Chemistry Research
Issue number11
StatePublished - Nov 2013
Externally publishedYes

Bibliographical note

Funding Information:
Acknowledgments Authors thank Dr. Ravikumar Muttineni (Application Scientist), Er. Anirban Banerjee (IT Consultant), and Mr. Raghu Rangaswamy from Schrödinger, Bangalore, for their constant scientific and technical support to handle Schrödinger software and work smoothly. Authors thank University Grant Commission, New Delhi, for providing the financial support; Grant No. 37-324/2009(SR). Authors also extremely thankful to Cresset group for providing FieldAlign software to be used for academic research.


  • Atom-based 3D-QSAR
  • Colony-stimulating factor-1 receptor (cFMS)
  • Field-based alignment
  • Rheumatoid arthritis


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