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https://elib.bsu.by/handle/123456789/290268
Заглавие документа: | High-Throughput Virtual Screening of Compounds with Electrophilic Fragments for New Potential Covalent Inhibitors of Bacterial Proteins |
Авторы: | Yakovets, Polina Staravoitava, Victoria Faletrov, Yaroslav Shkumatov, Vladimir |
Тема: | ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Химия |
Дата публикации: | 15-ноя-2022 |
Издатель: | MDPI |
Библиографическое описание источника: | Chemistry Proceedings |
Аннотация: | Abstract: Search for new antibacterial drugs has continued to be an urgent request. One of the approaches is development of covalent inhibitors using biochemoinformatics at initial stages. In this work, structures of few plant-derived substances with electrophilic unsaturated carbonyl & structures of small synthetic compounds suitable for fragment-based drug discovery (FBDD) with - CH2-Br group were selected as ligands for sets of structures of bacterial proteins. Theoretical assessment was carried out using the Autodock Vina program for calculation and FYTdock for organization the process and analysis of results. Natural Ixerine D as well as synthetic 4-(4-(2- bromoethyl)piperazin-1-yl)-7-nitrobenzofurazan demonstrated the most promising results as potential Cys-targeted inhibitors. |
URI документа: | https://elib.bsu.by/handle/123456789/290268 |
Лицензия: | info:eu-repo/semantics/openAccess |
Располагается в коллекциях: | Биохимия |
Полный текст документа:
Файл | Описание | Размер | Формат | |
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P Yakovets.pdf | 467,5 kB | Adobe PDF | Открыть |
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