Literature DB >> 15582440

QSAR study on pK(a) vis-à-vis physiological activity of sulfonamides: a dominating role of surface tension (inverse steric parameter).

Mamta Thakur1, Abhilash Thakur, Padmakar V Khadikar, Claudiu T Supuran.   

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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Year:  2005        PMID: 15582440     DOI: 10.1016/j.bmcl.2004.10.032

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN: 0960-894X            Impact factor:   2.823


  2 in total

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Authors:  Daniel Aigner; Birgit Ungerböck; Torsten Mayr; Robert Saf; Ingo Klimant; Sergey M Borisov
Journal:  J Mater Chem C Mater       Date:  2013-08-05       Impact factor: 7.393

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Journal:  J Med Chem       Date:  2022-03-25       Impact factor: 8.039

  2 in total

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