Selected article for: "active compound and additionally biflavone mw rule violation"
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_22
    Snippet: Previous docking studies with DENV NS2B-NS3 protease by de Sousa and co-workers had focused on flavonoids that had shown protease inhibition activity [42] . The most active compound in that study was agathisflavone, but in our docking analysis, this compound docks to DENV protease with higher energy (E dock = -126.1 kJ/mol) than it does with rat trypsin (E dock = -138. 6 kJ/mol). Additionally, this biflavone has one rule-of-five violation (MW = 5.....
    Document: Previous docking studies with DENV NS2B-NS3 protease by de Sousa and co-workers had focused on flavonoids that had shown protease inhibition activity [42] . The most active compound in that study was agathisflavone, but in our docking analysis, this compound docks to DENV protease with higher energy (E dock = -126.1 kJ/mol) than it does with rat trypsin (E dock = -138. 6 kJ/mol). Additionally, this biflavone has one rule-of-five violation (MW = 522.46 g/mol). Other flavonoid ligands examined by de Sousa et al., myricetin, quercetin, and kaempferol, were relatively weak docking ligands (E dock = -105.5, -102.7, and -91.5 kJ/mol, respectively) compared to those shown in Table 1 .

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