Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs

In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA... The World Health Organization (WHO) recently declared the monkeypox outbreak ‘A public health emergency of international concern’. The monkeypox virus belongs to the same Orthopoxvirus genus as smallpox. Although smallpox drugs are recommended for use against monkeypox, monkeypox-specific drugs are not yet available. Drug repurposing is a viable and efficient approach in the face of such an outbreak. Therefore, we present a computational drug repurposing study to identify the existing approved drugs which can be potential inhibitors of vital monkeypox virus proteins, thymidylate kinase and D9 decapping enzyme. The target protein structures of the monkeypox virus were modelled using the corresponding protein structures in the vaccinia virus. We identified four potential inhibitors namely, Tipranavir, Cefiderocol, Doxorubicin, and Dolutegravir as candidates for repurposing against monkeypox virus from a library of US FDA approved antiviral and antibiotic drugs using molecular docking and molecular dynamics simulations. The main goal of this in silico study is to identify potential inhibitors against monkeypox virus proteins that can be further experimentally validated for the discovery of novel therapeutic agents against monkeypox disease.Graphical abstract[graphic not available: see fulltext] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Molecular Diversity Springer Journals

In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs

Download PDF
16 pages

Loading next page...
 
/lp/springer-journals/in-silico-identification-of-potential-inhibitors-of-vital-monkeypox-73Rq0Kfsu4

References (109)

Publisher
Springer Journals
Copyright
Copyright © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
ISSN
1381-1991
eISSN
1573-501X
DOI
10.1007/s11030-022-10550-1
Publisher site
See Article on Publisher Site

Abstract

The World Health Organization (WHO) recently declared the monkeypox outbreak ‘A public health emergency of international concern’. The monkeypox virus belongs to the same Orthopoxvirus genus as smallpox. Although smallpox drugs are recommended for use against monkeypox, monkeypox-specific drugs are not yet available. Drug repurposing is a viable and efficient approach in the face of such an outbreak. Therefore, we present a computational drug repurposing study to identify the existing approved drugs which can be potential inhibitors of vital monkeypox virus proteins, thymidylate kinase and D9 decapping enzyme. The target protein structures of the monkeypox virus were modelled using the corresponding protein structures in the vaccinia virus. We identified four potential inhibitors namely, Tipranavir, Cefiderocol, Doxorubicin, and Dolutegravir as candidates for repurposing against monkeypox virus from a library of US FDA approved antiviral and antibiotic drugs using molecular docking and molecular dynamics simulations. The main goal of this in silico study is to identify potential inhibitors against monkeypox virus proteins that can be further experimentally validated for the discovery of novel therapeutic agents against monkeypox disease.Graphical abstract[graphic not available: see fulltext]

Journal

Molecular Diversity – Springer Journals

Published: Oct 1, 2023

Keywords: Monkeypox; Virtual screening; Drug repurposing; Docking; Molecular dynamics; Antivirals

There are no references for this article.