Selected article for: "dengue virus and docking study"
Author: Powers, Chelsea N.; Setzer, William N.
Title: An In-Silico Investigation of Phytochemicals as Antiviral Agents Against Dengue Fever
  • Document date: 2016_8_23
    • ID: q7thhtg3_40
    Snippet: A molecular docking analysis of 2194 plant-derived secondary metabolites with dengue virus protein targets has been carried out. The analysis has revealed 24 compounds that docked strongly to dengue virus NS2B-NS3 protease (E dock < -130 kJ/mol) but not as strongly with mammalian trypsin, 21 compounds that docked strongly to the ATP binding site of DENV NS3 helicase (E dock < -140 kJ/mol), 13 compounds that docked strongly to DENV methyltransfera.....
    Document: A molecular docking analysis of 2194 plant-derived secondary metabolites with dengue virus protein targets has been carried out. The analysis has revealed 24 compounds that docked strongly to dengue virus NS2B-NS3 protease (E dock < -130 kJ/mol) but not as strongly with mammalian trypsin, 21 compounds that docked strongly to the ATP binding site of DENV NS3 helicase (E dock < -140 kJ/mol), 13 compounds that docked strongly to DENV methyltransferase (E dock < -130 kJ/mol) but not as strongly with human RNA methyltransferase, 8 phytochemicals that showed notable docking to DENV RNAdependent RNA polymerase, and 32 compounds that showed excellent docking properties with the hydrophobic pore of DENV envelope protein. The results of this study mirror previous docking studies that showed polyphenolic phytochemicals to be excellent docking ligands to dengue protein targets [42, 43, 46, 61] . These results and the current study underscore the importance of natural products from higher plants in drug discovery and may provide potential avenues for development of chemotherapeutic agents for the treatment of dengue fever.

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