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_37
Snippet: Several phytochemical compounds have been found that dock into the small hydrophobic channel of DENV envelope protein with docking energies significantly more exothermic than the co-crystallized inhibitor, n-octyl--d-glucoside [12] ( Table 5) . Additionally, these phytochemical ligands completely occupy the channel of the envelope protein (see Fig. 4 ). Thus, for example, the flavonoid canniflavin A docks inside the cavity pore, which is largely .....
Document: Several phytochemical compounds have been found that dock into the small hydrophobic channel of DENV envelope protein with docking energies significantly more exothermic than the co-crystallized inhibitor, n-octyl--d-glucoside [12] ( Table 5) . Additionally, these phytochemical ligands completely occupy the channel of the envelope protein (see Fig. 4 ). Thus, for example, the flavonoid canniflavin A docks inside the cavity pore, which is largely hydrophobic. There are, however, key hydrogen-bonding contacts between the flavonoid ligand and Thr48 and Thr280 (Fig. 4C ). An obvious structural feature of strongly docking phytochemical ligands to the hydrophobic pore is the ability to form an extended structure, particularly involving hydrophobic groups such as prenyl and geranyl.
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