[Prognostication of toxicity of a group of chemical compounds comprising anti-tuberculosis medicines by the quantitative structure-activity correlation method].
Syroeshkin Av, N A Stepanova, Popov Pi, Balyshev Av, Pleteneva Tv · PubMed · 2010
Balaban (J), Wiener (W), and Rouvray (R) topological indices as well as detour (Ip) and electropy (Ie) indices reflecting the structure of chemical substances were used to establish correlation between median lethal dose (LD50) of an anti-tuberculosis medicine and its molecular structure. Monocyclic compounds showed linear correlation between LD50 values and Balaban index (R = 0.93). Correlation between a maximum daily dose and electropy index was typical of the products having a more complicated structure. Results of this study open up prospects for the development of new anti-tuberculosis medicinal preparations characterized by reduced toxicity.