Registration Number
0215U008100,
0115U002945
, R & D reports
Title
Target-specific search of aminoacyl-tRNA synthetases inhibitors with selective action against agents cause human infections diseases.
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Head
Tukalo Mykhaylo, Доктор біологічних наук
Registration Date
08-12-2015
Organization
Institute of Molecular Biology and Genetics of NASU
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In order to discover more effective inhibitors of M. tuberculosis LeuRS among the derivatives of N-Benzylidene-N'-thiazol-2-yl-hydrazine we have performed molecular docking of the compound library containing 334 derivatives of this chemical scaffold targeting the active site of enzyme. After the docking followed by visual inspection of the complexes, 37 compounds were selected for biochemical testing of their inhibitory activity toward M. tuberculosis LeuRS. For M. tuberculosis LeuRS inhibitors search among other chemical classes we have carried out virtual screening of compound library containing more than 100,000 compounds. Based on the data of molecular docking we have selected 5012 ligands for visual inspection. The gene of cytoplasmic human LeuRS was cloned in the expression vector pET16 and the human LeuRS was expressed in E. coli, Rosetta DE3. We have picked up conditions for effective expression and constructed overproducer of the enzyme. The procedures for obtaining and purification of human LeuRS (>95%) in preparative amounts have been developed. We have obtained M. tuberculosis LeuRS in sufficient amounts by using earlier developed methods.
Product Description
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Бджола Володимир Григорович
Бояршин Костянтин Сергійович
Волинець Галина Петрівна
Гудзера Ольга Йосипівна
Дудченко Тарас Миколайович
Кpикливий Iван Андрійович
Коваленко Оксана Петрівна
Лукашов Сергій Степанович
Яpемчук Ганна Дмитрівна
Ярмолюк Сергій Миколайович
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2020-04-02
