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_27
Snippet: In addition to docking energies, it is useful to consider proximity of electrophilic ligands (e.g., epoxides or enones) to nucleophilic residues in the active site. A search of the docked ligands with DENV protease has revealed three sesquiterpenoid -methylene lactones that dock in close proximity to the -OH group of Ser196. Ineupatorolide A, bigelovin, and 2-de-ethoxy-2-methoxyphantomolin (Fig. 2) dock with the methylene carbon within 3.6 Ã… of .....
Document: In addition to docking energies, it is useful to consider proximity of electrophilic ligands (e.g., epoxides or enones) to nucleophilic residues in the active site. A search of the docked ligands with DENV protease has revealed three sesquiterpenoid -methylene lactones that dock in close proximity to the -OH group of Ser196. Ineupatorolide A, bigelovin, and 2-de-ethoxy-2-methoxyphantomolin (Fig. 2) dock with the methylene carbon within 3.6 Ã… of the serine -OH. These ligands can presumably undergo conjugate addition with the -OH group and form a covalent intermediate thereby inhibiting the protease.
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