Моделирование структуры белка NS1 ортофлавивирусов по гомологии для виртуального скрининга потенциальных лигандов
Фомина А.Д.1, Палюлин В.А.2, Осолодкин Д.И.3
1. Федеральный научный центр исследований и разработки иммунобиологических препаратов имени М.П. Чумакова РАН (Институт полиомиелита), Москва, Россия; Химический факультет Московского государственного университета имени М.В. Ломоносова, Москва, Россия 2. Химический факультет Московского государственного университета имени М.В. Ломоносова, Москва, Россия 3. Федеральный научный центр исследований и разработки иммунобиологических препаратов имени М.П. Чумакова РАН (Институт полиомиелита), Москва, Россия; Институт трансляционной медицины и биотехнологии, Первый московский государственный
медицинский университет имени И.М. Сеченова Минздрава России, Москва, Россия
Белок NS1 ортофлавивирусов является относительно малоизученной мишенью для разработки противоортофлавивирусных препаратов широкого спектра действия. В настоящее время не опубликованы структуры белка NS1 ортофлавивирусов, переносимых клещами, однако эти структуры можно моделировать по гомологии, генерируя таким образом большое количество структурной информации. Нами было проведено моделирование по гомологии структур белка NS1 эпидемиологически значимых ортофлавивирусов и анализ возможности использования этих моделей для виртуального скрининга методом ансамблевого докинга. Были показаны ограничения метода и важность разделения моделей на основании организма-переносчика при отборе ансамбля.
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Ключевые слова: ортофлавивирусы, белок NS1, ансамблевый докинг, моделирование по гомологии
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Фомина А.Д., Палюлин В.А., Осолодкин Д.И. (2024) Моделирование структуры белка NS1 ортофлавивирусов по гомологии для виртуального скрининга потенциальных лигандов. Биомедицинская химия, 70(6), 456-468.
Фомина А.Д. и др. Моделирование структуры белка NS1 ортофлавивирусов по гомологии для виртуального скрининга потенциальных лигандов // Биомедицинская химия. - 2024. - Т. 70. -N 6. - С. 456-468.
Фомина А.Д. и др., "Моделирование структуры белка NS1 ортофлавивирусов по гомологии для виртуального скрининга потенциальных лигандов." Биомедицинская химия 70.6 (2024): 456-468.
Фомина, А. Д., Палюлин, В. А., Осолодкин, Д. И. (2024). Моделирование структуры белка NS1 ортофлавивирусов по гомологии для виртуального скрининга потенциальных лигандов. Биомедицинская химия, 70(6), 456-468.
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