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Interaction of Flaviviruses with Reproduction Inhibitors Binding in β-OG Pocket: Insights from Molecular Dynamics Simulationsстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 29 февраля 2016 г.
- Авторы: Dueva E.V., Osolodkin D.I., Kozlovskaya L.I., Palyulin V.A., Pentkovski V.M., Zefirov N.S.
- Журнал: Molecular informatics
- Том: 33
- Номер: 10
- Год издания: 2014
- Издательство: Wiley-VCH Verlag
- Местоположение издательства: Weinheim, Germany, Germany
- Первая страница: 695
- Последняя страница: 708
- DOI: 10.1002/minf.201300185
- Аннотация: Flaviviral diseases, including dengue fever, West Nile fever, yellow fever, tick-borne encephalitis, Omsk haemorrhagic fever, and Powassan encephalitis, threaten human health all over the world. Lack of effective antivirals targeting replication cycle of flaviviruses makes the search of such compounds a challenging task. Recently we have identified a reproduction inhibitor effective against tick-borne encephalitis virus and Powassan virus (POWV) (ACS Med. Chem. Lett., 2013, 4, 869–874). To enable using this inhibitor as a template for 3D pharmacophore search, a biologically active conformation of this molecule should have been established. Here we performed molecular dynamics simulations of the complexes between the different enantiomers of the inhibitor and POWV envelope (E) proteins, putative targets of the inhibitor, in the different protonation states corresponding to the different stages of membrane fusion process. Several stable conformations of the inhibitor were identified, opening routes for further design of more advanced molecules.
- Добавил в систему: Осолодкин Дмитрий Иванович