Modeling of the process of intermolecular interaction for the selection of antidotes neutralizing the toxic impact on the components of the cellular membrane
To study the effects of toxicants on a living organism and the selection of effective antidotes, studies are usually carried out in vivo or at least in vitro, which is a very laborious and costly process. In addition, such studies are not always possible because of ethical considerations. Experiments on living creatures in the most countries are very strictly regulated by law. To eliminate or at least drastically reduce the number of in vivo experiments, it is necessary to use a special apparatus of mathematical modeling. Based on this, the mathematical modelings technique of the intermolecular interactions process of cell membrane molecules with toxicants and antidotes to them is proposed in the paper. The main idea of the work is to study the formations process of stable bonds of toxicants molecules and antidotes with molecules of the cell membrane components , by identifying the active centers of this interaction. It uses specially created algorithms for constructing the structure of a conglomerate of two molecules, analysis and evaluation of the formation of a hydrogen bond between them. For this purpose, systems analysis, quantum chemical calculations, and modular programming are used to calculate the properties of individual molecules and the conglomerate as a whole. All received information is stored in specially designed databases. For a more visual presentation of the results, an original scheme for displaying the signatures of blocked active centers of the cell membrane for the antidotes in question has been proposed. The method of computer modeling outlined in the article allows a targeted search for antidotes to a given toxicant by creating a list ranked by the degree of effectiveness of antidotes.