Molecular docking as a stage in the development of new drugs for veterinary use

Abstract

The aim of the work is to substantiate the application of the priority use of the "molecular docking" methodology as the development of new drugs for veterinary medicine with the study of the main methodological approaches.Scientific novelty of the publication in the complex of studies of an observed study in the field of promising developments of pharmaceutical substances (including those based on digital transformation), such as the molecular docking method, with a description of the main clinical approaches and observations. The main author's hypothesis of this study is the possibility of the most promising approaches from the point of view of veterinary pharmacology for their stable possible application in industry practice.The information retrieval methodology was based on such general scientific methods of cognition as: a review of specialized search engines and databases of scientific and research data (Scopus, WoS, PubMed) over the past 15 years, analysis of the identified results, and their comparison by relevance.Molecular docking refers to modeling (including computer modeling) of molecular interaction in the context of complementarity and the search for optimal conformations to achieve the desired pharmacological effect.Molecular docking involves finding the maximum mode or mode of binding of a ligand to a target cell. The way it binds to receptors is often used and decides its state variables. They include its position in the cavity, its orientation and its conformation (torsion angles for each rotating). It is revealed that this leads to a description of the degree of freedom in a multidimensional space, their boundaries describe the degree of search.Molecular docking refers to modeling (including computer modeling) of molecular interaction in the context of complementarity and the search for optimal conformations to achieve the desired pharmacological effect.The proposed algorithms for scientific work on the consideration of applied problems of pharmacology and bioinformatics. The analyzed approach is well suited for solving the tasks.