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Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists

Publication Type : Journal Article

Thematic Areas : Nanosciences and Molecular Medicine

Publisher : Journal of Molecular Modeling

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

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Campus : Kochi

School : Center for Nanosciences

Center : Amrita Center for Nanosciences and Molecular Medicine Move, Nanosciences

Department : Nanosciences and Molecular Medicine

Year : 2010

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.

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