An In-Silico Investigation of Phytochemicals as Antiviral Agents Against Dengue Fever

Powers, Chelsea N.; Setzer, William N.

A number of alkylated flavanones, the chartaceones A-F, isolated from the bark of Cryptocarya chartacea, have shown potent activity against dengue virus NS5 RdRp [62] . The chartaceones C-F had shown the highest potency and these ligands also showed very exothermic docking energies (ranging from -125 to -139 kJ/mol). These compounds, however, all violate Lipinski's rule (MW = 660.75 g/mol). The lower molecular weight chartaceones A-B, however, docked with DENV RdRp with docking energies (E dock = -101 to -117 kJ/mol) comparable to GTP (E dock = -107.7 kJ/mol). Chartaceone A 2 showed selective docking to DENV protease (Table 1) , chartaceone B 3 docked strongly with the ATP site of DENV helicase ( Table 2) , and chartaceone B 4 docked well with DENV MTase ( Table 3) .