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
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: | 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 Nov 2024 21:15 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/93327 |
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