高通量对接鉴定新型甲型流感病毒聚合酶抑制剂靶向 PA-PB1 蛋白-蛋白相互作用。
High-throughput docking for the identification of new influenza A virus polymerase inhibitors targeting the PA-PB1 protein-protein interaction.
机构信息
Dipartimento Biotecnologie, Chimica e Farmacia, Università degli Studi di Siena, via A. Moro, 53100 Siena, Italy.
IRCCS-Centro di Riferimento Oncologico Basilicata (CROB), Laboratory of Preclinical and Translational Research, Via Padre Pio 1, Rionero in Vulture, 85028 Potenza, Italy.
出版信息
Bioorg Med Chem Lett. 2014 Jan 1;24(1):280-2. doi: 10.1016/j.bmcl.2013.11.019. Epub 2013 Nov 21.
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.
高通量分子对接方法成功应用于流感 RNA 聚合酶潜在抑制剂的筛选，这些抑制剂通过靶向 PA-PB1 蛋白-蛋白相互作用发挥作用。购买了市售的化合物，并通过基于 ELISA 的测定法在体外进行了生物学评估。结果，一些具有 3-氰基-4,6-二苯基吡啶核的化合物作为有效的抑制剂出现，最好的化合物的 IC50 值在微摩尔范围内。
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