title: Discovery of novel influenza inhibitors targeting the interaction of dsRNA with the NS1 protein by structure-based virtual screening.
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.
authors.affiliation: School of Life Science, Liaoning University, Shenyang 110036, China. ahxmail@163.com
authors.forename: Haixin
authors.initials: H
authors.lastname: Ai
authors.forename: Fangliang
authors.initials: F
authors.lastname: Zheng
authors.forename: Chunyu
authors.initials: C
authors.lastname: Zhu
authors.forename: Tingting
authors.initials: T
authors.lastname: Sun
authors.forename: Li
authors.initials: L
authors.lastname: Zhang
authors.forename: Xue
authors.initials: X
authors.lastname: Liu
authors.forename: Xuejiao
authors.initials: X
authors.lastname: Li
authors.forename: Guangyu
authors.initials: G
authors.lastname: Zhu
authors.forename: Hongsheng
authors.initials: H
authors.lastname: Liu
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D055808:Drug Discovery / Q000379:methods; D009980:Influenza A virus / Q000187:drug effects / Q000378:metabolism; D009981:Influenza B virus / Q000187:drug effects / Q000378:metabolism; D012330:RNA, Double-Stranded / Q000737:chemistry* / Q000378:metabolism; D012367:RNA, Viral / Q000737:chemistry / Q000378:metabolism; D017361:Viral Nonstructural Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; C085820:INS1 protein, influenza virus; D012330:RNA, Double-Stranded; D012367:RNA, Viral; D017361:Viral Nonstructural Proteins