Discovery of novel influenza inhibitors targeting the interaction of dsRNA with the NS1 protein by structure-based virtual screening. (11th January 2011)

• Record Type: Journal Article
• Authors: Ai, Haixin; Zheng, Fangliang; Zhu, Chunyu; Sun, Tingting; Zhang, Li; Liu, Xue; Li, Xuejiao; Zhu, Guangyu; Liu, Hongsheng
• Is Part Of: International journal of bioinformatics research and applications. Volume 6:Number 5(2010)
• Page Start: 449
• Page End: 460
• Publication Date: 2011-01-11
• Subjects: influenza inhibitors -- flu inhibitors -- NS1A-RBD -- virtual screening -- autodock dsRNA -- compound database -- NAMD -- molecular docking -- bioinformatics -- binding modes -- drug discovery; Bioinformatics -- Periodicals; 570.285
• Languages: English
• ISSNs: 1744-5485

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.