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Molecular modeling of new drugs

Вибіркова дисципліна для ОП

Second

2025/2026

3 Semester

4

PR2. Use libraries, information databases, Internet resources to search for the necessary information. PR4. Solve complex problems in the field of biology, generate and evaluate ideas. PR9. Plan scientific research, select effective research methods, and determine the necessary material resources and equipment. PR11. To carry out statistical processing, analysis and generalization of the received experimental data with use of software and modern information technologies. PR12. Use innovative approaches to solve complex problems of biology under uncertain conditions and requirements. PR17. Apply modern learning technologies for teaching special subjects. PR18. Model objects and processes in living organisms and their components using mathematical methods and information technology. PR19. Solve scientific-theoretical, research and applied problems of biology by appropriate methods.

Full-time form

1. Successful completion of the courses "Methods of Modern Biological Research", "Bioinformatics". 2. Knowledge of the theoretical foundations of mathematics, physics, chemistry, and bioinformatics. 3. Practical skills in handling materials and equipment used in biochemical research, ability to search for and analyze scientific literature.

The subject of study of the discipline are current methods of searching for drugs. The need for a new generation of drugs is an urgent problem due to the spread of new dangerous diseases, such as Zika virus, and the emergence of resistant to existing drugs strains of a number of pathogens and forms of severe diseases. Nitrogen-containing heterocycles (azoles, azines, thiazines, thiazoles, oxazoles, etc.) are known to play an important role in the functioning of a living cell. Their fragments are present in the most important biomacromolecules of any organism. In addition, these compounds and their derivatives are effective pharmacophores. Therefore, the search for more biologically effective representatives of this class of compounds is relevant both from a scientific (tools of molecular biological research) and from a practical (chemotherapeutic drugs) point of view.

1. Donald J. Abraham, David P. Rotella Burger's Medicinal Chemistry, Drug Discovery, and Development, 8 Volume Set, 6th Edition // John Wiley & Sons.- 2002. 2. Tari, Leslie W. Structure-Based Drug Discovery // Springer.- 2012 3. Kenneth M. Merz, Jr., Dagmar Ringe, Charles H. Reynolds, Drug Design: Structure- and Ligand-Based Approaches // Cambridge University Press.- 2010 4. Leach A.R. and Gillet V.J. An introduction to chemoinformatics. Revised Edition // Springer.- 2007 5. Motif-based prediction of plant tubulin phosphorylation sites associated with calcium-dependent protein kinases in Arabidopsis thaliana / Karpov P.A., Novozhylov D.O., Isayenkov S.V., Blume Ya.B. // Cytology and genetics, 2018.

Lectures, Practical work, Independent work

1. Modular test 1 - PH 1.1 - 30 points / 15 points 2. Modular test 2 - PH 1.2-1.3 - 30 points / 15 points 3. Report on practical work - PH 2.1-2.3 - 30 points / 15 points 4. Summary - PH 3.1-4.1 - 10 points / 5 points final assessment: in the form of a credit

Ukrainian