Leader: Elena Raksha
Work phone number: +7 (496) 216-55-04
Work E-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
Scientific problem:
The pharmacological action of drugs is based on their interaction with “targets” – enzymes, receptors. The possibile interaction of drugs with a biological substrate depends primarily on the chemical structure of each. The spatial configuration of the molecule, the value 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, estimate the strength and duration of the pharmacological action. Therefore, a key stage in the investigation of both the mechanisms of action of known drugs and the design of new biologically active compounds is a comprehensive research of the properties of their structure and intramolecular dynamics. Considering the impact of environmental factors is essential both when studying the biological effect of a substance and when scheduling experiments to estimate its physical and chemical characteristics, structural properties and intramolecular dynamics.
A comprehensive approach that involves the use of both experimental and computational techniques is the most efficient for meeting this type of problems. Experimental physical and chemical properties of biologically active compounds can be obtained using X-ray diffraction, differential scanning calorimetry, nuclear magnetic resonance, vibrational spectroscopy and Raman spectroscopy. The use of neutron scattering provides more detailed information on vibrational dynamics.
Further information on the molecular geometry, electronic structure and conformational properties of biologically active compounds can be obtained using advanced quantum chemical techniques. The joint analysis of experimental data and the results of molecular simulation ensures a proper interpretation of structural information.
Objective:
Investigation of the effect of the environment on the key properties of the structure and molecular dynamics of non-steroidal anti-inflammatory drugs.
Tasks:
1. Investigation of the structure and physical and chemical properties of compounds using experimental physical and chemical techniques.
2. Investigation of molecular geometry, electronic structure and molecular dynamics of compounds using quantum-chemical method. Substantiation of the choice of the quantum-chemical method.
3. A comprehensive investigation of the effect of the environment on the molecular dynamics of non-steroidal anti-inflammatory drugs.
Research facilities: