An in silico virtual screening study for the design of norovirus inhibitors: fragment-based molecular docking and binding free energy calculations

Magnus Lundborg, Md Eunus Ali, Göran Widmalm

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)133-138
    Number of pages6
    JournalCarbohydrate Research
    Volume378
    DOIs
    Publication statusPublished - 2013

    Keywords

    • Caliciviridae
    • Carbohydrate antigen
    • In silico screening
    • Influenza
    • Ro3
    • Scoring function

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