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Information × Registration Number 0214U006950, 0113U006029 , R & D reports Title Development of target based methodology of rational search for new antituberculous medicinal preparation. popup.stage_title Head Tukalo Mykhaylo, Доктор біологічних наук Registration Date 15-04-2014 Organization Institute of Molecular Biology and Genetics of NASU popup.description2 Overproducer strain of ProRS M. tuberculosis has been constructed based on the strain E. coli BL21(DE3)Star. Recombinant ProRS M. tuberculosis was obtained and purified and the protocol for testing of compound inhibitory activity toward ProRS M. tuberculosis has been optimized. The complexes of active compounds with active site of LeuRS M. tuberculosis have been studied and structure-activity relationships (SAR) for these inhibitors have been established. Based on five the most active inhibitors of LeuRS three receptor-dependent pharmacophore models were developed using web-server ZINCPharmer. The models can be used for further search of LeuRS inhibitors by narrowing docking results and for optimization compound activities. The ligands for further biochemical testing of the inhibitory activity toward ProRS M. tuberculosis have been selected using pharmacophore post filtration by analyzing key hydrogen bonds. The selection was performed separately for adenine-binding and prolyl-binding regions. The most promising were supposed compounds which interacted simultaneously with both sites. As a result we have obtained the set comprising 209 ligands which can be used for biochemical screening of their inhibitory activity against ProRS M. tuberculosis in further investigations.5481 Product Description popup.authors Бджола Володимир Григорович Бояршин Костянтин Сергійович Волинець Галина Петрівна Грищенко Андрій Анатолійович Гудзера Ольга Йосипівна Кpикливий Iван Андрійович Коваленко Оксана Петрівна Лукашов Сергій Степанович Остринська Ольга Василівна Яpемчук Ганна Дмитрівна Ярмолюк Сергій Миколайович popup.nrat_date 2020-04-02 Close