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An in silico virtual screening study for the design of norovirus inhibitors: fragment-based molecular docking and binding free energy calculations
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.ORCID iD: 0000-0001-8303-4481
2013 (English)In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 378, p. 133-138Article in journal (Refereed) Published
Abstract [en]

Gastrointestinal infections caused by noroviruses may be prevented by the inhibition of their binding to histo-blood group carbohydrate antigens. A fragment-based virtual screening approach was used, employing docking followed by molecular dynamics simulations in order to enable binding free energy calculations using the linear interaction energy method. The resulting structures, composed of high-affinity fragments, can be a good starting point for lead optimizations and four molecules that pass both REOS and SYLVIA filters, which can remove known toxic features and assess the synthetic accessibility, respectively, are proposed as inhibitors.

Place, publisher, year, edition, pages
2013. Vol. 378, p. 133-138
Keyword [en]
Carbohydrate antigen, Influenza, Caliciviridae, In silico screening, Scoring function, Ro3
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-94865DOI: 10.1016/j.carres.2013.03.012ISI: 000324299900018OAI: oai:DiVA.org:su-94865DiVA, id: diva2:656620
Funder
Swedish Research Council
Note

AuthorCount:3;

Available from: 2013-10-16 Created: 2013-10-16 Last updated: 2018-03-01Bibliographically approved

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Lundborg, MagnusWidmalm, Göran
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