High-throughput docking for the identification of new influenza A virus polymerase inhibitors targeting the PA-PB1 protein-protein interaction

Cristina Tintori; Ilaria Laurenzana; Anna Lucia Fallacara; Ulrich Kessler; Beatrice Pilger; Lilli Stergiou; Maurizio Botta

doi:10.1016/j.bmcl.2013.11.019

High-throughput docking for the identification of new influenza A virus polymerase inhibitors targeting the PA-PB1 protein-protein interaction

Cristina Tintori, Ilaria Laurenzana, Anna Lucia Fallacara, Ulrich Kessler, Beatrice Pilger, Lilli Stergiou, Maurizio Botta

IRCCS Centro di Riferimento Oncologico della Basilicata (CROB)

Research output: Contribution to journal › Article › peer-review

Abstract

A high-throughput molecular docking approach was successfully applied for the selection of potential inhibitors of the Influenza RNA-polymerase which act by targeting the PA-PB1 protein-protein interaction. Commercially available compounds were purchased and biologically evaluated in vitro using an ELISA-based assay. As a result, some compounds possessing a 3-cyano-4,6- diphenyl-pyridine nucleus emerged as effective inhibitors with the best ones showing IC₅₀ values in the micromolar range.

Original language	English
Pages (from-to)	280-282
Number of pages	3
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	24
Issue number	1
DOIs	https://doi.org/10.1016/j.bmcl.2013.11.019
Publication status	Published - Jan 1 2014

Keywords

Antiviral agents
High-throughput docking
Influenza virus
PA-PB1 interaction
Viral RNA polymerase
Virtual screening

ASJC Scopus subject areas

Pharmaceutical Science
Drug Discovery
Organic Chemistry
Molecular Medicine
Molecular Biology
Clinical Biochemistry
Biochemistry

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title = "High-throughput docking for the identification of new influenza A virus polymerase inhibitors targeting the PA-PB1 protein-protein interaction",

abstract = "A high-throughput molecular docking approach was successfully applied for the selection of potential inhibitors of the Influenza RNA-polymerase which act by targeting the PA-PB1 protein-protein interaction. Commercially available compounds were purchased and biologically evaluated in vitro using an ELISA-based assay. As a result, some compounds possessing a 3-cyano-4,6- diphenyl-pyridine nucleus emerged as effective inhibitors with the best ones showing IC50 values in the micromolar range.",

keywords = "Antiviral agents, High-throughput docking, Influenza virus, PA-PB1 interaction, Viral RNA polymerase, Virtual screening",

author = "Cristina Tintori and Ilaria Laurenzana and Fallacara, {Anna Lucia} and Ulrich Kessler and Beatrice Pilger and Lilli Stergiou and Maurizio Botta",

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AU - Tintori, Cristina

AU - Laurenzana, Ilaria

AU - Fallacara, Anna Lucia

AU - Kessler, Ulrich

AU - Pilger, Beatrice

AU - Stergiou, Lilli

AU - Botta, Maurizio

PY - 2014/1/1

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AB - A high-throughput molecular docking approach was successfully applied for the selection of potential inhibitors of the Influenza RNA-polymerase which act by targeting the PA-PB1 protein-protein interaction. Commercially available compounds were purchased and biologically evaluated in vitro using an ELISA-based assay. As a result, some compounds possessing a 3-cyano-4,6- diphenyl-pyridine nucleus emerged as effective inhibitors with the best ones showing IC50 values in the micromolar range.

KW - Antiviral agents

KW - High-throughput docking

KW - Influenza virus

KW - PA-PB1 interaction

KW - Viral RNA polymerase

KW - Virtual screening

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High-throughput docking for the identification of new influenza A virus polymerase inhibitors targeting the PA-PB1 protein-protein interaction

Abstract

Keywords

ASJC Scopus subject areas

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