摘要或動機

Infections by the Dengue virus (DENV) cause a disease amonghumansreferred to as Dengue fever, which causes thousands of fatalities globally. There is no existing treatment as of yet that successfully targets DENV. Among the factors thatdeterminetheentry of the virus and severity of the disease is the envelope(E) protein of DENV. This study aimed to examine forty antiviral phytochemicals enumeratedinpaststudiesaspossibleinhibitorstotheEprotein of DENV to provide candidates to aid in drug discovery against DENV. The phytochemicals were screened for their likelihood of inhibition of the E protein using AutoDock Suite and LigPlot+. Seven phytochemicals produced favorable binding affinities to the E protein, which are based on the interactions between the phytochemicals and amino acidsintheactivesiteoftheEprotein.Lipinski’s rule of 5 was then used to screen the seven phytochemicals for oral bioavailability. Glabridin has a binding affinity of -7.6 kcal/mol and was predicted to be orally bioavailable. This phytochemical interacts with amino acids in the E protein active site through hydrogen bonds to Asn355, andPhe337, as well as ten hydrophobic interactions. These interactions ensure that glabridin is able to specifically target and fit intotheactivesiteoftheEprotein, preventing its binding to the host cell and activating its viral proliferation. Glabridin is known to be found in the roots of licorice plants, providing anatural source for a possible cure for Dengue fever.