Supervisor:

Dorota Chudoba

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Co-supervisor:

Elena Raksha 

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Statement of the problem:

The pharmacological action of drugs is based on their interaction with “targets” – enzymes, receptors. The possibility of drug interaction with a biological substrate depends primarily on the chemical structure of each of them. The spatial configuration of the molecule, the magnitude and localization of charges, the mobility of fragments of the drug molecule relative to each other affect the efficiency of binding to the target and, thereby, determine the strength and duration of the pharmacological action. Therefore, a key stage in the study of both the mechanisms of action of known drugs and the design of new biologically active compounds is a comprehensive study of the features of their structure and intramolecular dynamics. Accounting for the factors of medium effect is necessary both when studying the biological effect of a substance and when planning experiments to determine its physicochemical characteristics, structural features, and intramolecular dynamics.
A comprehensive approach that involves the use of both experimental and computational methods is the most effective for solving this type of problems. Experimental physicochemical characteristics of biologically active compounds can be obtained using X-ray diffraction, differential scanning calorimetry, nuclear magnetic resonance, vibrational spectroscopy, Raman spectroscopy. The use of neutron scattering techniques provides more detailed information on vibrational dynamics.
Additional information about molecular geometry, electronic structure and conformational properties of biologically active compounds can be obtained using modern quantum chemical methods. Joint analysis of experimental data and results of molecular modeling provides a correct interpretation of structural information.
Objective:
Investigation of medium effect on the key features of the structure and molecular dynamics of non-steroidal anti-inflammatory drugs.
Tasks:
1. Study of the structure and physicochemical properties of compounds by experimental physicochemical methods.
2. Study of molecular geometry, electronic structure and molecular dynamics of compounds by quantum chemical methods. Substantiation of the choice of the quantum-chemical method.
3. A comprehensive study of the medium effect on the molecular dynamics of non-steroidal anti-inflammatory drugs.