QSAR MODELING AND IN SILICO ANALYSIS OF THE ACUTE TOXICITY OF THE NICOTINE MOLECULE AS A COMPREHENSIVE ASSESSMENT OF RISKS TO HUMAN HEALTH AND ENVIRONMENTAL SAFETY

Kostrykina Alexandra Aleksandrovna  -  3rd year student of the Faculty of Earth Sciences, Chemistry and Technosphere Safety in the field of Petrochemistry, Astrakhan State University named after V.N. Tatishchev, , Russia, 414000, Astrakhan, Shahumyan Square, 1, aleksandrakostrykina47@gmail.com

Zolotareva Natalya Valerievna  -  candidate of technical sciences, associate professor, associate professor, Astrakhan State University named after. V. N. Tatishchev, Russia, 414000, Astrakhan, Shaumyan sq., 1, zoloto.chem@mail.ru

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.

Key words: quantum mechanical calculations, nicotine, biochemical activity, PM7 method, toxicity.