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In Silico Modeling of Carbonic Anhydrase Inhibitor hCA IX-Tumor Associated (Hypoxia)

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Proceedings of the National Academy of Sciences, India Section A: Physical Sciences Aims and scope Submit manuscript

Abstract

From two QSAR studies realized with the PRECLAV computer program, the database of the series of aromatic benzene sulfonamides incorporating 1,3,5-triazine moieties derivative, give without outliers N = 59, Se = 0.2858, r 2 = 0.8734, r 2CV  = 0.8444, F = 74.5237. The virtual molecular fragments that lead to a significant increase of the inhibitor activity of CA IX are C3H2N5Cl, NH2, C3H5N6, CHO2, and C3HN6. The virtual fragment OH, C5H2NO, N atom, CHO2, C3HN6 leads to a significant decrease of the inhibitor activity value. The CA IX inhibitor activity is favorably influenced by the size of the molecule. With a view to external validation, the calibration set includes 46 molecules (Se = 0.234, r 2 = 0.9114, F = 84.3447, r 2CV  = 0.8872) and the validation set includes 13 molecules (Se = 0.279, r 2 = 0.8741, F = 56.9143, r 2CV  = 0.8246). Identification of molecules in validation set with high estimated value of inhibitory activity of CA IX is correct enough to have practical value, even if the calibration/validation set contains aromatic benzene sulfonamides incorporating 1,3,5-triazine moieties derivatives with very different chemical structures.

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Acknowledgment

The author (Shalini Singh) expresses her thanks to the University Grants Commission, New Delhi, India for providing financial support under UGC Research Award No.F.30-29/2011(SA-II)

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  1. QSAR & Cheminformatics Laboratory, Department of Chemistry, Bareilly College, Bareilly, 243005, India

    Shalini Singh

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  1. Shalini Singh
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Correspondence to Shalini Singh.

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Singh, S. In Silico Modeling of Carbonic Anhydrase Inhibitor hCA IX-Tumor Associated (Hypoxia). Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci. 82, 113–123 (2012). https://doi.org/10.1007/s40010-012-0018-8

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