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Computer-aided identification, synthesis and evaluation of substituted thienopyrimidines as novel inhibitors of HCV replication

Bassetto, Marcella, Leyssen, Pieter, Neyts, Johan, Yerukhimovich, Mark M., Frick, David N. and Brancale, Andrea 2016. Computer-aided identification, synthesis and evaluation of substituted thienopyrimidines as novel inhibitors of HCV replication. European Journal of Medicinal Chemistry 10.1016/j.ejmech.2016.07.035

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Abstract

A structure-based virtual screening technique was applied to the study of the HCV NS3 helicase, with the aim to find novel inhibitors of the HCV replication. A library of ∼450000 commercially available compounds was analysed in silico and 21 structures were selected for biological evaluation in the HCV replicon assay. One hit characterised by a substituted thieno-pyrimidine scaffold was found to inhibit the viral replication with an EC50 value in the sub-micromolar range and a good selectivity index. Different series of novel thieno-pyrimidine derivatives were designed and synthesised; several new structures showed antiviral activity in the low or sub-micromolar range.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Pharmacy
Subjects: R Medicine > RM Therapeutics. Pharmacology
Uncontrolled Keywords: Structure-based virtual screening; Substituted thieno-pyrimidines; Anti-HCV activity
Publisher: Elsevier
ISSN: 0223-5234
Date of First Compliant Deposit: 26 July 2016
Date of Acceptance: 18 July 2016
Last Modified: 12 Jan 2018 00:15
URI: http://orca-mwe.cf.ac.uk/id/eprint/93327

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