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

Powers, Chelsea N.; Setzer, William N.

ul Qamar and co-workers had carried out a docking analysis with DENV NS2B-NS3 protease using a library of 940 phytochemicals [43] . These workers found Garcinia phytochemicals to be their best hits, including gossypol, mangostenone C, garcidepsidone A, and dimethylcalabaxanthone. We have docked these compounds in this present study, but they do not dock as well as the ligands listed in Table 1 (E dock = -112.6, -116.8, -111.7 kJ/mol for gossypol, mangostenone C, and demethylcalabaxanthone, respectively). Garcidepsidone A had a docking energy of -127.4 kJ/mol, but this compound violates Lipinski's rule of five (ClogP = 5.74). a M9P = the inhibitor (4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl-1-guanidinium [24] .