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

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• 作者：Cristina Tintori ; Ilaria Laurenzana ; Anna Lucia Fallacara ; Ulrich Kessler ; Beatrice Pilger ; Lilli Stergiou ; Maurizio Botta
• 关键词：Antiviral agents ; Influenza virus ; Viral RNA polymerase ; Virtual screening ; High-throughput docking ; PA&ndash ; PB1 interaction
• 刊名：Bioorganic and Medicinal Chemistry Letters
• 出版年：1 January, 2014
• 年：2014
• 卷：24
• 期：1
• 页码：280-282
• 全文大小：684 K

文摘

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.