caa a22 4500 46907244X CHVBK 20180323132925.0 cr unu---uuuuu 170328e19920401xx s 000 0 eng 10.1007/BF00671811 doi (NATIONALLICENCE)springer-10.1007/BF00671811 Correlation and multivariate analyses of spectroscopic and dihydropteroate synthase inhibitory activity data in 4-aminoaryl (multisubstituted aryl) sulfones [Elektronische Daten] [Marina Cocchi, Dario Iarossi, M. Cristina Menziani, Pier De Benedetti, Chiaro Frassineti] Nuclear magnetic resonance (1H) and13C), vibrational spectroscopy, and quantum chemical calculations (complete neglect of differential overlap/2 [CNDO/2]) have been used to investigate 20 biologically active title compounds, inhibitors of the dihydropteroate synthase. The data obtained have been comparatively analyzed by correlation and multivariate analyses. The results obtained show that also in the case of multisubstitution the electronic effect can be rationalized in terms of electronic charge perturbations which are transmitted from the multisubstituted aryl ring to the common biofunctional moiety 4-NH2—C6H4—SO2—trough the SO2 group, mainly via hyperconjugation. Good predictions of both spectroscopic and biological data are obtained by the partial least squares method using quantum chemical descriptors. Plenum Publishing Corporation, 1992 Cocchi Marina Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut Iarossi Dario Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut Cristina Menziani M. Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut De Benedetti Pier Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut Frassineti Chiaro Istituto di Chimica Biologica, Università di Modena, Via Campi 287, 41100, Modena, Italy aut Structural Chemistry Kluwer Academic Publishers 3/2(1992-04-01), 129-137 1040-0400 3:2<129 1992 3 11224 https://doi.org/10.1007/BF00671811 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00671811 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cocchi Marina Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut NATIONALLICENCE 700 1- Iarossi Dario Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut NATIONALLICENCE 700 1- Cristina Menziani M. Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut NATIONALLICENCE 700 1- De Benedetti Pier Dipartimento di Chimica, Università di Modena, Via Campi 183, 41100, Modena, Italy aut NATIONALLICENCE 700 1- Frassineti Chiaro Istituto di Chimica Biologica, Università di Modena, Via Campi 287, 41100, Modena, Italy aut NATIONALLICENCE 773 0- Structural Chemistry Kluwer Academic Publishers 3/2(1992-04-01), 129-137 1040-0400 3:2<129 1992 3 11224 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer