Vk. Agrawal et al., Novel application of Wiener vis-a-vis Szeged indices: Antitubercular activities of quinolones, P I A S-CH, 112(2), 2000, pp. 137-146
Citations number
20
Categorie Soggetti
Chemistry
Journal title
PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES
The paper gives a brief account of the recently introduced Szeged index (Sz
). Using this index antitubercular activities of N-2,4-difluorophenyl quino
lones are subjected to quantitative structure-activity relationship analysi
s. The potential of St related to the Wiener index (W) is critically discus
sed. In addition, Huckel molecular orbital energies: E-HOMO, E-LUMO and E-t
otal were also used for comparing and modelling antitubercular activities o
f the quinolones. The results, based on univariate as well as multivariate
regressions, have shown that W, Sz and E-total give better results and that
the correlations improve in multivariate regression analyses.