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Title: New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode
Author: Rey Carrizo, Matías
Gazzarrini, Sabrina
Llabrés Prat, Salomé
Frigolé-Vivas, Marta
Juárez Jiménez, Jordi
Font Bardia, Ma. Mercedes
Naesens, Lieve
Moroni, Anna
Luque Garriga, F. Xavier
Vázquez Cruz, Santiago
Keywords: Química orgànica
Síntesi orgànica
Medicaments antivírics
Organic chemistry
Organic synthesis
Influenza viruses
Antiviral agents
Issue Date: 14-Apr-2015
Publisher: Elsevier Masson SAS
Abstract: Two new polycyclic scaffolds were synthesized and evaluated as anti-influenza A compounds. The 5-azapentacyclo[,10.03,7.09,11]dodecane derivatives were only active against the wild-type M2 channel in the low-micromolar range. However, some of the 14-azaheptacyclo[,5.03,11.04,9.06,17.012,16]heptadecane derivatives were dual inhibitors of the wild-type and the V27A mutant M2 channels. The antiviral activity of these molecules was confirmed by cell culture assays. Their binding mode was analysed through molecular dynamics simulations, which showed the existence of distinct binding modes in the wild type M2 channel and its V27A variant.
Note: Versió postprint del document publicat a:
It is part of: European Journal of Medicinal Chemistry, 2015, vol. 96, p. 318-329
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ISSN: 0223-5234
Appears in Collections:Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)

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