The paper describes the dominating role of surface tension (ST) on the modeling, monitoring, and estimating pK(a) for a large series of 43 substituted sulfonamides. Because of the direct correlation of ST with parachor (Pc) vis-a-vis molecular volume (MV), ST is considered as a steric parameter. Single as well as multi-parametric regressions have indicated that ST has a dominating role in QSAR of the set of sulfonamides used and that excellent results are obtained in multi-parametric regression analysis. The results are discussed critically on the basis of statistical parameters.
QSAR study on pK(a) vis-à-vis physiological activity of sulfonamides: a dominating role of surface tension (inverse steric parameter) / M. Thakur;A. Thakur;P. V. Khadikar;C. T. Supuran. - In: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS. - ISSN 0960-894X. - STAMPA. - 15:(2005), pp. 203-209. [10.1016/j.bmcl.2004.10.032]
QSAR study on pK(a) vis-à-vis physiological activity of sulfonamides: a dominating role of surface tension (inverse steric parameter).
SUPURAN, CLAUDIU TRANDAFIR
2005
Abstract
The paper describes the dominating role of surface tension (ST) on the modeling, monitoring, and estimating pK(a) for a large series of 43 substituted sulfonamides. Because of the direct correlation of ST with parachor (Pc) vis-a-vis molecular volume (MV), ST is considered as a steric parameter. Single as well as multi-parametric regressions have indicated that ST has a dominating role in QSAR of the set of sulfonamides used and that excellent results are obtained in multi-parametric regression analysis. The results are discussed critically on the basis of statistical parameters.
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