Publication Type:

Journal Article

Source:

Journal of Molecular Modeling, Volume 16, Number 4, p.669–676 (2010)

URL:

https://doi.org/10.1007/s00894-009-0621-z

Abstract:

Asthma is an inflammatory disease of the lungs. Clinical studies suggest that eotaxin and chemokine receptor-3 (CCR3) play a primary role in the recruitment of eosinophils in allergic asthma. Development of novel and potent CCR3 antagonists could provide a novel mechanism for inhibition of this recruitment process, thereby preventing asthma. With the intention of designing new ligands with enhanced inhibitor potencies against CCR3, a 3D-QSAR CoMFA study was carried out on 41 4-benzylpiperidinealkylureas and amide derivatives. The best statistics of the developed CoMFA model were r 2þinspace}=þinspace}0.960, {\$}{\$} r{\_}{\{}cv{\}}^2 = 0.589 {\$}{\$} , nþinspace}=þinspace}32 for the training set and {\$}{\$} r{\_}{\{}pred{\}}^2 = 0.619 {\$}{\$} , nþinspace}=þinspace}9 for the test set. The generated 3D-QSAR contribution maps shed some light on the effects of the substitution pattern related to CCR3 antagonist activity.

Cite this Research Publication

V. Jain, Pandey, A., Gupta, S., and Dr. Gopi Mohan C., “Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists”, Journal of Molecular Modeling, vol. 16, pp. 669–676, 2010.