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Information × Registration Number 0221U000137, 0120U100310 , R & D reports Title Search, design and study of the action mechanisms of new biologically active compounds based on natural and synthetic scaffolds popup.stage_title Head Vovk Andriy I., Доктор хімічних наук Registration Date 02-01-2021 Organization V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine popup.description2  The work directed on elucidation of structure and activity relationship of calix[4]arene derivatives, vitamin B1 and its structural analogs, chalcones and benzophenone derivatives, as well as properties of nitroxyl radicals in model systems. New inhibitors of therapeutically important enzymes, such as glutathione S-transferases, protein tyrosine phosphatases, cholinesterases, xanthine oxidase, as well as albumin ligands were studied. It was shown that derivatives of thiacalix[4]arenephosphonic esters can effectively inhibit the activity of glutathione S-transferase from equine liver and are weak inhibitors of glutathione S-transferase from human placenta. The mechanism of VE-PTP inhibition by phosphorylated thiacalix[4]arenes was established. Based on results of computer screening of virtual chemical structures, some benzophenone derivatives were selected for further optimization as inhibitors of glutathione S-transferase from equine liver. Structure-activity relationship of thiazolium inhibitors was analyzed to determine the features of their location in the active site of acetylcholinesterase and butyrylcholinesterase. In addition, the factors that may affect the selectivity and effectiveness of these inhibitors against cholinesterases were identified. The possible affinity of thiamine for malate dehydrogenase isoforms was determined using molecular docking approach. The regularities of complexation processes of thiamine and thiazolium salts with albumin were studied. Inhibition of xanthine oxidase by chalcone-4-carboxylic acids derivatives was demonstrated for the first time. Spectral characteristics of nitroxyl radicals with resorcinarene scaffold and their complexation with albumin, liposomes and transition metal were established by EPR studies. Product Description popup.authors Buldenko Vladyslav M. Hushcha Tatiana О. Kobzar Oleksandr L. Mischenko Iryna M. Melnyk Andrii К. Mykula Mariya S. Muzychka Oxana V. Ocheretnyuk Alla D. Sukhoveev Olexandr V. Tanchuk Vsevolod Yu. Tatarchuk Alʹona V. Shulha Yuliya O. popup.nrat_date 2021-01-02 Close