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Artículo

Identification of potent bovine viral diarrhea virus inhibitors by a structure-based virtual screening approach

Castro, Eliana FlorenciaIcon ; Casal, Juan JoséIcon ; España de Marco, Maria JoseIcon ; Battini, LeandroIcon ; Fabiani, MatiasIcon ; Fernandez, Gabriela AraceliIcon ; Bruno, Ana María; Cavallaro, Lucia Vicenta; Bollini, MarielaIcon
Fecha de publicación: 01/2019
Editorial: Elsevier
Revista: Biorganic and Medicinal Chemistry Letters
ISSN: 0960-894X
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Virología

Resumen

Bovine viral diarrhea virus (BVDV) is a pestivirus whose infection in cattle is globally distributed. The use of antivirals could complement vaccination as a tool of control and reduce economic losses. The RNA-dependent RNA polymerase (RdRp) of the virus is essential for its genome replication and constitutes an attractive target for the identification of antivirals. With the aim of obtaining selective BVDV inhibitors, the crystal structure of BVDV RdRp was used to perform a virtual screening. Approximately 15,000 small molecules from commercial and in-house databases were evaluated and several structurally different compounds were tested in vitro for antiviral activity. Interestingly, of twelve evaluated compounds, five were active and displayed EC 50 values in the sub and low-micromolar range. Time of drug addition experiment and measured intracellular BVDV RNA showed that compound 7 act during RNA synthesis. Molecular Dynamics and MM/PBSA calculation were done to characterize the interaction of the most active compounds with RdRp, which will allow future ligand optimization. These studies highlight the use of in silico screening to identify a new class of BVDV inhibitors.
Palabras clave: ANTIVIRAL , BVDV INHIBITORS , MOLECULAR DYNAMIC SIMULATION , RDRP PROTEIN , VIRTUAL SCREENING
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/138502
URL: https://www.sciencedirect.com/science/article/pii/S0960894X18309181
DOI: http://dx.doi.org/10.1016/j.bmcl.2018.11.041
Colecciones
Articulos(CIBION)
Articulos de CENTRO DE INVESTIGACIONES EN BIONANOCIENCIAS "ELIZABETH JARES ERIJMAN"
Articulos(OCA HOUSSAY)
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA HOUSSAY
Citación
Castro, Eliana Florencia; Casal, Juan José; España de Marco, Maria Jose; Battini, Leandro; Fabiani, Matias; et al.; Identification of potent bovine viral diarrhea virus inhibitors by a structure-based virtual screening approach; Elsevier; Biorganic and Medicinal Chemistry Letters; 29; 2; 1-2019; 262-266
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