title: An In-Silico Investigation of Phytochemicals as Antiviral Agents Against Dengue Fever.
abstract: A virtual screening analysis of our library of phytochemical structures with dengue virus protein targets has been carried out using a molecular docking approach. A total of 2194 plant-derived secondary metabolites have been docked. This molecule set comprised of 290 alkaloids (68 indole alkaloids, 153 isoquinoline alkaloids, 5 quinoline alkaloids, 13 piperidine alkaloids, 14 steroidal alkaloids, and 37 miscellaneous alkaloids), 678 terpenoids (47 monoterpenoids, 169 sesquiterpenoids, 265 diterpenoids, 81 steroids, and 96 triterpenoids), 20 aurones, 81 chalcones, 349 flavonoids, 120 isoflavonoids, 74 lignans, 58 stilbenoids, 169 miscellaneous polyphenolic compounds, 100 coumarins, 28 xanthones, 67 quinones, and 160 miscellaneous phytochemicals. Dengue virus protein targets examined included dengue virus protease (NS2B-NS3pro), helicase (NS3 helicase), methyltransferase (MTase), RNA-dependent RNA polymerase (RdRp), and the dengue virus envelope protein. Polyphenolic compounds, flavonoids, chalcones, and other phenolics were the most numerous of the strongly docking ligands for dengue virus protein targets.
authors.forename: Chelsea N
authors.initials: CN
authors.lastname: Powers
authors.affiliation: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA. wsetzer@chemistry.uah.edu.
authors.forename: William N
authors.initials: WN
authors.lastname: Setzer
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology*; D001665:Binding Sites; D003198:Computer Simulation; D003715:Dengue / Q000188:drug therapy*; D003716:Dengue Virus / Q000187:drug effects / Q000201:enzymology*; D057166:High-Throughput Screening Assays; D062105:Molecular Docking Simulation; D064209:Phytochemicals / Q000737:chemistry* / Q000494:pharmacology*; D020365:RNA Helicases / Q000737:chemistry / Q000378:metabolism; D012697:Serine Endopeptidases / Q000737:chemistry / Q000378:metabolism; D014764:Viral Proteins / Q000737:chemistry / Q000378:metabolism; D000085242:Viral Proteases
chemical_list: D000998:Antiviral Agents; D064209:Phytochemicals; D020365:RNA Helicases; D012697:Serine Endopeptidases; D014764:Viral Proteins; C504449:NS3 protease, dengue virus; D000085242:Viral Proteases