Abstract
The paper gives a brief account of the recently introduced Szeged index (Sz). Using this index antitubercular activities of N-2,4-difluorophenyl quinolones are subjected to quantitative structure-activity relationship analysis. The potential of Sz related to the Wiener index (W) is critically discussed. In addition, Huckel molecular orbital energies:E HOMO,E LUMO andE total were also used for comparing and modelling antitubercular activities of the quinolones. The results, based on univariate as well as multivariate regressions, have shown that W, SZ andE total give better results and that the correlations improve in multivariate regression analyses.
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Agrawal, V.K., Bano, S., Mathur, K.C. et al. Novel application of Wiener vis-à-vis Szeged indices: Antitubercular activities of quinolones. J Chem Sci 112, 137–146 (2000). https://doi.org/10.1007/BF02704315
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DOI: https://doi.org/10.1007/BF02704315