Comparative QSAR Study on Para-substituted Aromatic Sulphonamides as CAII Inhibitors: Information vs. Topological (distance-based and connectivity) Indices
Date
2008-01-19
Authors
Singh, Jyoti
Shaik, Basheerulla
Singh, Shalini
Agrawal, Vijay K.
Khadikar, Padmakar V.
Deeb, Omar
Supuran, Claudiu T.
Journal Title
Journal ISSN
Volume Title
Publisher
John Wiley & Sons Ltd
Abstract
Comparative quantitative structure–activity relationship
studies on para-substituted aromatic sulphonamides
carbonic anhydrase II (CAII) inhibitors
are reported in this paper. The study is made utilizing
(i) information indices along; (ii) distance-based
and connectivity indices and (iii) combination of
information, distance-based and connectivity type
topological indices. The study has shown that distance-
based and connectivity type indices are superior
for modelling, monitoring and estimating CAII
inhibition. The results are critically discussed using
a variety of statistical parameters. Our results
show that starting from the mono-parametric
regression itself, our results are superior: Furthermore,
our methodology allowed carrying out much
higher-parametric regressions, yielding a nine-parametric
model with R2 as high as 0.8375. The eightparametric
regression, gave R2 = 0.8343. As there
is not much difference, we have considered the
eight-parametric regression the best.
Description
Keywords
aromatic sulphonamides , carbonic anhydrase II , information indices , QSAR , regression analysis , topological indices