A virtual screening analysis of our library of phytochemical structures
with dengue virus protein targets has been carried out using a molecular docking
approach. A total of 2194 plant-derived secondary metabolites have been docked.
This molecule set comprised of 290 alkaloids (68 indole alkaloids, 153
isoquinoline alkaloids, 5 quinoline alkaloids, 13 piperidine alkaloids, 14 steroidal
alkaloids, and 37 miscellaneous alkaloids), 678 terpenoids (47 monoterpenoids,
169 sesquiterpenoids, 265 diterpenoids, 81 steroids, and 96 triterpenoids), 20
aurones, 81 chalcones, 349 flavonoids, 120 isoflavonoids, 74 lignans, 58
stilbenoids, 169 miscellaneous polyphenolic compounds, 100 coumarins, 28
xanthones, 67 quinones, and 160 miscellaneous phytochemicals. Dengue virus
protein targets examined included dengue virus protease (NS2B-NS3pro), helicase (NS3 helicase),
methyltransferase (MTase), RNA-dependent RNA polymerase (RdRp), and the dengue virus
envelope protein. Polyphenolic compounds, flavonoids, chalcones, and other phenolics were the most
numerous of the strongly docking ligands for dengue virus protein targets.