Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV

Bassetto, Marcella ORCID: https://orcid.org/0000-0002-2491-5868, Leyssen, Pieter, Neyts, Johan, Yerukhimovich, Mark M., Frick, David N. and Brancale, Andrea ORCID: https://orcid.org/0000-0002-9728-3419 2017. Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV. Bioorganic & Medicinal Chemistry Letters 27 (4) , pp. 936-940. 10.1016/j.bmcl.2016.12.087

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Abstract

A ligand-based approach was applied to screen in silico a library of commercially available compounds, with the aim to find novel inhibitors of the HCV replication starting from the study of the viral NS3 helicase. Six structures were selected for evaluation in the HCV subgenomic replicon assay and one hit was found to inhibit the HCV replicon replication in the low micromolar range. A small series of new pyrrolone compounds was designed and synthesised, and novel structures were identified with improved antiviral activity.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Pharmacy
Subjects:	R Medicine > R Medicine (General) R Medicine > RS Pharmacy and materia medica
Uncontrolled Keywords:	Ligand-based virtual screening; Shape-similarity search; Novel pyrrolones; Anti-HCV activity
Publisher:	Elsevier
ISSN:	0960-894X
Date of First Compliant Deposit:	23 January 2017
Date of Acceptance:	31 December 2016
Last Modified:	12 Nov 2024 14:45
URI:	https://orca.cardiff.ac.uk/id/eprint/97660

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