Comparative QSAR study on para-substituted aromatic sulphonamides as CAII inhibitors: information versus topological (distance-based and connectivity) indices.
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 eight-parametric regression, gave R2= 0.8343. As there is not much difference, we have considered the eight-parametric regression the best.
Singh
Jyoti
J
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa-486 003, India.
Shaik
Basheerulla
B
Singh
Shalini
S
Agrawal
Vijay K
VK
Khadikar
Padmakar V
PV
Deeb
Omar
O
Supuran
Claudiu T
CT
D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology*
D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides