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Information × Registration Number 0219U101899, 0116U000863 , R & D reports Title A study of the interaction between mycobacterial urease and supramolecular systems based on synergistic combinatorial polyphenols derivatives popup.stage_title Дослідження особливостей взаємодії між мікобактеріальною уреазою та супрамолекулярними синергетичними системами на основі комбінаторних похідних поліфенолів Head Martynov Artur V., Доктор фармацевтичних наук Registration Date 22-11-2019 Organization State Institution "I.Mechnikov Institute of Microbiology and Immunology National Academy of Medical Sciences of Ukraine" popup.description2  As an our research result, a homologous model of the spatial structure of M. tuberculosis urease was developed. The features of the structure and intermolecular interactions of quercetin and its succinyl derivatives in aqueous solution were studied by the molecular dynamics method. The FTSite method revealed potential binding of M. tuberculosis urease to ligands. A docking method was used to investigate the binding of inhibitors of quercetin and metamizole to mycobacterial urease. Revealed that the site of quercetin binding is in the cavity, which leads to the channel of the active site, near the mobile loop of the active site. The metamizole binding site is located in the cavity also near the mobile loop of the active site and partially overlaps with the quercetin binding site. Binding of both quercetin and metamizole is provided by van der Waals contacts and hydrogen bonds with urease residues. The close interaction of both quercetin and metamizole with the remnants of the active urease loop of M. tuberculosis creates steric hindrances for the transition of the loop from open to closed conformation and thus makes the catalytic reaction impossible. Product Description popup.authors popup.nrat_date 2020-04-02 Close