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Information × Registration Number 0221U106743, 0120U104785 , R & D reports Title Polypharmacophoric organic compounds based on peptidomimetics and annelated benzodiazepines popup.stage_title Head Chebanov Valentyn A., Доктор хімічних наук Registration Date 18-12-2021 Organization State Scientific Institution Scientific and Technological Complex" Institute of Single Crystals "of the National Academy of Sciences of Ukraine popup.description2 At the third stage of the work, the following main tasks were solved: 1. Development and improvement of methods for the synthesis of target compounds libraries. 2. Study of the physicochemical properties of the synthesized compounds, spectral and chromatographic studies. 3. Using molecular docking and the study of ligand-receptor complexes by molecular dynamics modeling, development recommendations for the rational design of potential hit compounds. 4. Study of the solubility of the synthesized compounds in accordance with the requirements of the State Pharmacopoeia of Ukraine; study of the membranotropic effect and their influence on the structure and microviscosity of erythrocytes. As a result of the implementation of the project stage, the following main results were obtained: 1. A library of 13 peptidomimetics was synthesized based on a Ugi reaction with the participation of pyrrolylacetic acids, amines, aldehydes, and tert-butyl isocyanide. By combining two isocyanide reactions, a library of 10 new imidazo[1,2-a]-containing ones was synthesized. Based on a tandem combination of a Ugi reaction and intramolecular azide-alkyne cycloaddition, a microwave method for the synthesis of triazlobenzodiazepines was developed. 2. The kinetics of intramolecular azide-alkyne cycloaddition was studied by high-performance liquid chromatography. 3. Based on modified literature methods, two “eliminated” isocyanides, o-nitrobenzyl isocyanide and 6-bromo-2-isocyanopyridine, were synthesized. 4. Using the strategy of virtual screening in combination with molecular docking and subsequent analysis of hit compounds binding models, recommendations for the design of diazepines have been developed. 5. The interactions between 4 spin probes with aliphatic chains and 1 spin probe with rat erythrocytes was researched. Using the spin probe method a comparative study of the native erythrocytes study structure and that of the erythrocytes in the presence of compound 23 was carried out. Product Description popup.authors popup.nrat_date 2021-12-18 Close