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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. February 2008, Volume 7, Number 2, 38-46

3D-QSAR (Quantitative Structure-Activity Relationships) Studies on Urea Derivatives as Inhibitors of p38 MAP Kinase
Rituparna Sarma, Sharat Sinha, Muttineni Ravikumar, Madala Kishore Kumar, and Shaik Mahmood
Internet Electron. J. Mol. Des. 2008, 7, 38-46

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Abstract:
Inhibition of the p38 MAP kinase pathway has been shown to be beneficial in the treatment of inflammatory diseases. A three-dimensional quantitative structure-activity relationship (3D-QSAR) model, based on molecular field analysis (MFA), was developed for 41 urea derivatives that are inhibitors of p38 mitogen-activated protein kinase (p38 MAPK). The 3D-QSAR model was developed using 32 compounds and its predictive ability was assessed using a test set of 9 compounds. MFA studies were performed using the QSAR module of Cerius2. The predictive 3D-QSAR model has a conventional r2 = 0.901 and a cross-validated coefficient r2cv = 0.799. The model was able to efficiently predict the activities of the compounds of the test set (r2pred = 0.740), suggesting that it can be used for the development of new p38 MAPK inhibitor candidates, useful for treatment of chronic inflammatory states. The structural features indicated by this 3D-QSAR analysis provide a helpful guideline to design novel compounds with inhibitory activities against p38 MAPK.

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