TY - JOUR
T1 - Virtual screening of commercial cyclic peptides as β -OG pocket binder inhibitor in dengue virus serotype 2
AU - Tambunan, Usman Sumo Friend
AU - Parikesit, Arli Aditya
AU - Adam, Vincentia Cheryl
AU - Nasution, Mochammad Arfin Fardiansyah
AU - Puspitasari, Ratih Dyah
AU - Kerami, Djati
N1 - Publisher Copyright:
© Int. J. of GEOMATE.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - Cyclic peptide
KW - Dengue
KW - Docking
KW - Fusion inhibitor
KW - β-OG pocket binder
UR - http://www.scopus.com/inward/record.url?scp=85018725737&partnerID=8YFLogxK
U2 - 10.21660/2017.37.2780
DO - 10.21660/2017.37.2780
M3 - Article
AN - SCOPUS:85018725737
SN - 2186-2982
VL - 13
SP - 60
EP - 68
JO - International Journal of GEOMATE
JF - International Journal of GEOMATE
IS - 7
ER -