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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. June 2006, Volume 5, Number 6, 345-354

QSAR Modeling of Sulfonamide Inhibitors of Histone Deacetylase
Divya Jaiswal, Chandrabose Karthikeyan, Sushant Kumar Shrivastava, and Piyush Trivedi
Internet Electron. J. Mol. Des. 2006, 5, 345-354

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Abstract:
Quantitative structure-activity relationships (QSAR) analyses have been performed on a new set of sulfonamide derivatives applying linear free energy related (LFER) approach of Hansch to explain the structural requirements of sulfonamide derivatives for histone deacetylase inhibition. The lowest energy structures of the compounds in the series were used to calculate electronic, thermodynamic and steric parameters available in the molecular modeling program ChemOffice 2001. Among the various descriptors studied, energy of highest occupied molecular orbital (HOMO) and torsion energy (TOE) showed good correlation (correlation coefficients R = 0.881) with histone deacetylase inhibitory activity. The best model showed 77.6% explained variance in the activity with low standard deviation value (0.37) and a significant F value (36.369). Leave-one-out (LOO) and leave-25%-out cross-validation was performed to check the predictive power of the equation, which shows good predictive ability of the model (q2LOO = 0.711 and q2L25%O = 0.566). The results of the QSAR study suggest that electron-withdrawing substituents in the aromatic ring will increase the binding affinity of sulfonamide derivatives towards histone deacetylase while bulky substituents are not tolerable for inhibitory activity. The results obtained from the study can further rationalize the design of new potent anticancer drug belonging to the category of histone deacetylase inhibitory sulfonamides.

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