VIRTUAL SCREENING OF COMMERCIAL CYCLIC PEPTIDES AS β - OG POCKET BINDER INHIBITOR IN DENGUE VIRUS SEROTYPE 2
Keywords:Dengue, β-OG pocket binder, Fusion inhibitor, Cyclic peptide, Docking
Dengue virus (DENV) has caused infectious disease which puts roughly 40% of world population
at risk. An antiviral drug against DENV infection remains unavailable up until now. This research aims to find a
drug candidate, which can inhibit β-OG binding site by a screening of 308 commercial cyclic peptides virtually.
Through molecular docking and molecular dynamics simulation, it is discovered that cyclo (-D-Trp-Tyr) ligand
has good affinity with β-OG binding pocket. Ligand forms a stable complex with envelope protein in 310 K and
312 K. Cyclo(-D-Trp-Tyr) ligand is revealed to be a potential inhibitor of β-OG binding pocket. Thus, it is feasible
for further development as an antiviral drug against DENV infection.