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

Cancellieri, Michela, Bassetto, Marcella, Widjaja, Ivy, van Kuppeveld, Frank, de Haan, Cornelis A.M. and Brancale, Andrea ORCID: https://orcid.org/0000-0002-9728-3419 2015. In silico structure-based design and synthesis of novel anti-RSV compounds. Antiviral Research 122 , pp. 46-50. 10.1016/j.antiviral.2015.08.003

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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 zincejecting 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Pharmacy
Subjects:	R Medicine > RS Pharmacy and materia medica
Additional Information:	Available online 8 August 2015
Publisher:	Elsevier Masson
ISSN:	0166-3542
Date of First Compliant Deposit:	30 March 2016
Date of Acceptance:	6 August 2015
Last Modified:	06 Jan 2024 05:18
URI:	https://orca.cardiff.ac.uk/id/eprint/76132

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