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_24
Snippet: A docking study with compounds from Murraya koenigii and DENV NS2B-NS3 protease revealed the bisindole alkaloid bismurrayafoline E to be a promising binding ligand [44] . This compound, however, violates Lipinski's rule of 5 (MW = 724.98 g/mol), and was not considered in our study. In another docking study, panduratin A and 4hydroxypanduratin A, two phenolic compounds from Boesenbergia rotunda with dengue-2 NS3 protease inhibitory activity [45] ,.....
Document: A docking study with compounds from Murraya koenigii and DENV NS2B-NS3 protease revealed the bisindole alkaloid bismurrayafoline E to be a promising binding ligand [44] . This compound, however, violates Lipinski's rule of 5 (MW = 724.98 g/mol), and was not considered in our study. In another docking study, panduratin A and 4hydroxypanduratin A, two phenolic compounds from Boesenbergia rotunda with dengue-2 NS3 protease inhibitory activity [45] , were found to dock well with the active site of DENV NS2B-NS3 protease [46] . In this present docking study, we find only modest docking energies for panduratin A and 4-hydroxypanduratin A (-97.1 and -90.9 kJ/mol, respectively) compared to those listed in Table 1 , suggesting that much more potent dengue virus NS2B-NS3 protease inhibitors are available.
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