Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Quantitative Structure-Activity Relationship (QSAR) Study by Use of Theoretical Descriptors : Quinolone and Naphthyridine

  • Lee Keun Woo (Department of Chemistry, Seoul National University, Research Institute for Basic Sciences, Seoul National University) ;
  • Kim Hojing (Department of Chemistry, Seoul National University, Research Institute for Basic Sciences, Seoul National University)
  • Published : 1994.12.20
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Abstract

Quantitative Structure-Activity Relationship (QSAR) studies are performed for the sets of 40 quinolones and 47 naphthyridines. Net charge, van der Waals volume, polarizability, and dipole moment are empolyed as theoretical descriptors(independent variables) to find the relationship between activity and physicochemical properties such as electrostatic effect, steric effect, and transferability. The results are analyzed by the regression and the factor analysis. It is found that for Gram-negative bacteria, the QSAR of quinolone and naphthyridine are substantially different: to describe the activity, the electrostatic effect is the most important for quinolone, and the steric effect and the transferability for naphthyridine.

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