In silico structure-based design and synthesis of novel anti-RSV compounds

Michela Cancellieri, Marcella Bassetto, Ivy Widjaja, Frank van Kuppeveld, Cornelis A M de Haan, Andrea Brancale, C.A.M. de Haan

    Research output: Contribution to journalArticleAcademicpeer-review

    Abstract

    Respiratory syncytial virus (RSV) is the major cause for respiratory tract disease in infants and young children. Currently, no licensed vaccine or a selective antiviral drug against RSV infections are available. Here, we describe a structure-based drug design approach that led to the synthesis of a novel series of zinc-ejecting compounds active against RSV replication. 30 compounds, sharing a common dithiocarbamate moiety, were designed and prepared to target the zinc finger motif of the M2-1 protein. A library of ∼12,000 small fragments was docked to explore the area surrounding the zinc ion. Among these, seven ligands were selected and used for the preparation of the new derivatives. The results reported here may help the development of a lead compound for the treatment of RSV infections.

    Original languageEnglish
    Pages (from-to)46-50
    Number of pages5
    JournalAntiviral Research
    Volume122
    DOIs
    Publication statusPublished - 8 Aug 2015

    Bibliographical note

    Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

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