Selected article for: "docking analysis and molecular docking analysis"
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_31
    Snippet: DENV MTase has a relatively large binding cavity (around 425-515 Ã… 3 ) that accommodates the viral RNA cap (the GTP site) and SAM (the SAM site). The strongest docking phytochemical ligands all docked at the SAM site. In addition, it is beneficial for antiviral agents to show selectivity for DENV MTase over human RNA MTase. Table 3 lists those compounds that docked with DENV MTase with docking energies comparable or more exothermic than SAM and .....
    Document: DENV MTase has a relatively large binding cavity (around 425-515 Ã… 3 ) that accommodates the viral RNA cap (the GTP site) and SAM (the SAM site). The strongest docking phytochemical ligands all docked at the SAM site. In addition, it is beneficial for antiviral agents to show selectivity for DENV MTase over human RNA MTase. Table 3 lists those compounds that docked with DENV MTase with docking energies comparable or more exothermic than SAM and also with docking energies significantly more exothermic with DENV MTase than with Hs RNA MTase. Not surprisingly, the strongest docking ligands were relatively large molecules (MW around 680-802 g/mol), and therefore violate Lipinski's rule of five. Based on this molecular docking analysis, the ligands in

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