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Abstract
<jats:p>Данное исследование направлено на установление структурных, зарядовых и энергетических особенностей молекулы никотина, выявление реакционных центров и скрининг биохимической активности в отношении ряда ферментных систем. Расчеты проведены в рамках параметризированного PM7-метода в программе MOPAC. Анализ острой токсичности молекулы проведён при помощи полученных квантово-механических дескрипторов и корреляций структура-активность.</jats:p> <jats:p>This study is aimed at a quantum mechanical study of the structure and biochemical activity of nicotine, one of the most common alkaloids consisting of pyridine and pyrrolidine cycles. As part of the work, the effects of nicotine on various human organ systems were studied, as well as the prediction of its acute toxicity. The structural diagnosis of the molecule was carried out using the semi-empirical PM7 method, which allowed us to obtain accurate information about the energy and thermodynamic parameters characterizing the reactivity of nicotine. The acute toxicity of the molecule was analyzed using the obtained quantum mechanical descriptors and structure-activity correlations.</jats:p>