Analysis of the dangerous effect of chemical pollutants, in particular of military purpose, by methods of theoretical chemistry and chemoinformatics

Work number - P 19 FILED

Presented O.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine

Authors:
КUZ’MIN Victor Eugenovych - academician of the NAS of Ukraine, doctor of chemical sciences, professor, director of O.V. Bogatsky Physico- chemical institute of the NAS of Ukraine;
GORB Leonid Grigorovych - doctor of chemical sciences, professor, head of the molecular and quantum biophysics department of the Institute of Molecular Biology and Genetics of the NAS of Ukraine;
OKOVYTYY Sergiy Ivanovych - corresponding member of the NAS of Ukraine, doctor of chemical sciences, professor, rector of Oles Honchar Dnipro national university;
NYPORKO Oleksii Yuriyovych - candidate of biological sciences, associate professor, head of the department of molecular biotechnology and bioinformatics of the Educational and Scientific Institute of High Technologies of Taras Shevchenko Kyiv National University;
ARTEMENKO Anatoliy Grigorovych - candidate of chemical sciences, senior researcher, senior researcher of O.V. Bogatsky Physico- chemical institute of the NAS of Ukraine;
MURATOV Eugene Nailevych - candidate of chemical sciences, engineer of O.V. Bogatsky Physico- chemical institute of the NAS of Ukraine;
OGNICHENKO Liudmyla Mykolaivna - candidate of chemical sciences, senior researcher, senior researcher of O.V. Bogatsky Physico- chemical institute of the NAS of Ukraine.

 

This work is dedicated to the theoretical and applied aspects of using computational methods to understand and predict the behavior of environmental chemical pollutants. Using chemo- and bioinformatics technologies, as well as modern methods of theoretical chemistry, scientific foundations have been developed for predicting the chemical, biological, and physical properties of chemical compounds, which ultimately determine their environmental and human health hazards.

The research was conducted in the following main directions:

• Development and advancement of methodologies for using machine learning methods, quantum chemistry, molecular mechanics, and dynamics to solve various "structure-property" tasks, particularly for chemical pollutants.
• Application of the developed approaches (in particular, hierarchical QSAR technology based on the simplex representation of a molecular structure, quantum-chemical approaches for modeling the kinetics of multistage organic reactions) to create adequate models that ensure effective prediction and virtual screening of the toxicity of various substances (including those for military use), analysis of toxic action mechanisms, and study of possible degradation reactions of toxicants.
• Considering that the environmental hazard of substances depends not only on their toxicity but also on their ability to spread and penetrate different environments (soil, water, air, living organisms), properties such as water solubility, lipophilicity, bioavailability, the ability to penetrate various biological barriers, and specific interactions with biomolecular targets were studied, modeled, and predicted.
• Summarizing the results of fundamental research, several computer expert systems were created for predicting and experimentally screening various substances (including military ones) concerning their potential environmental hazards. These expert systems have a user-friendly interface and are suitable for use by interested specialists from different fields with basic computer skills.

This comprehensive system for analyzing and predicting the danger of chemical pollutants has no analogues in Ukraine or the world.

Number of publications: 147, including 13 collective monographs in foreign editions, 1 book edited, 3 textbooks, 126 articles in journals classified as category "A" (including 117 articles in foreign editions), and 2 articles in journals classified as category "B." The total number of citations of the authors' publications/h-index for the work according to databases is respectively: Web of Science 6519/41, Scopus 7352/43, Google Scholar 9839/49. Two copyright registration certificates for a computer program were obtained. Four doctoral and ten candidate dissertations were defended on this topic.

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Essay (Ukr.)	.pdf	8.73 MB	Download
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