title: Drug screening for influenza neuraminidase inhibitors.
abstract: Neuraminidase (NA) is one of the most important targets to screen the drugs of anti-influenza virus A and B. After virtual screening approaches were applied to a compound database which possesses more than 10000 compound structures, 160 compounds were selected for bioactivity assay, then a High Throughput Screening (HTS) model established for influenza virus NA inhibitors was applied to detect these compounds. Finally, three compounds among them displayed higher inhibitory activities, the range of their IC50 was from 0.1 micromol/L to 3 micromol/L. Their structural scaffolds are novel and different from those of NA inhibitors approved for influenza treatment, and will be useful for the design and research of new NA inhibitors. The result indicated that the combination of virtual screening with HTS was very significant to drug screening and drug discovery.
authors.affiliation: Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China. liuailin@imm.ac.cn
authors.forename: Ailin
authors.initials: A
authors.lastname: Liu
authors.forename: Hongpeng
authors.initials: H
authors.lastname: Cao
authors.forename: Guanhua
authors.initials: G
authors.lastname: Du
mesh_terms: D000998:Antiviral Agents / Q000494:pharmacology; D001665:Binding Sites; D020650:Combinatorial Chemistry Techniques; D019992:Databases as Topic; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D004791:Enzyme Inhibitors / Q000494:pharmacology*; D009980:Influenza A virus / Q000201:enzymology; D009981:Influenza B virus / Q000201:enzymology; D020128:Inhibitory Concentration 50; D008956:Models, Chemical; D009439:Neuraminidase / Q000037:antagonists & inhibitors*
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D009439:Neuraminidase