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.
Comparative QSAR study on para-substituted aromatic sulphonamides as CAII inhibitors: information versus topological (distance-based and connectivity) indices / J. Singh;B. Shaik;S. Singh;V. K. Agrawal;P. V. Khadikar;O. Deeb;C. T. Supuran. - In: CHEMICAL BIOLOGY & DRUG DESIGN. - ISSN 1747-0285. - STAMPA. - 71:(2008), pp. 244-259. [10.1111/j.1747-0285.2007.00625.x]
Comparative QSAR study on para-substituted aromatic sulphonamides as CAII inhibitors: information versus topological (distance-based and connectivity) indices.
SUPURAN, CLAUDIU TRANDAFIR
2008
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 eight-parametric regression, gave R2= 0.8343. As there is not much difference, we have considered the eight-parametric regression the best.I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.