Discovery of novel influenza inhibitors targeting the interaction of dsRNA with the NS1 protein by structure-based virtual screening
by Haixin Ai, Fangliang Zheng, Chunyu Zhu, Tingting Sun, Li Zhang, Xue Liu, Xuejiao Li, Guangyu Zhu, Hongsheng Liu
International Journal of Bioinformatics Research and Applications (IJBRA), Vol. 6, No. 5, 2010

Abstract: Influenza A Non-structural protein 1 (NS1A) RNA-Binding Domain (RBD) bound to a double-stranded RNA (dsRNA), which can inhibit the activation of antiviral pathway. The chemical compound binding sites at this pocket have abilities to block NS1 protein to inhibit dsRNA-dependent activation transfected beta interferon promoter construct. The molecular docking program AUTODOCK was used for virtual screening of about 200,000 compounds. Two more typical compounds were selected as the starting point for predicting binding modes. Further analysis shows that these compounds candidates of antiinfluenza drug, which provide an important reference for discovering new influenza virus drugs.

Online publication date: Fri, 07-Jan-2011

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