Molecular Docking Simulation of Neuraminidase Influenza A Subtype H1N1 with Potential Inhibitor of Disulfide Cyclic Peptide (DNY, NNY, LRL)

12th Joint Conference on Chemistry

Putra, R.P.^1 ; Imaniastuti, R.^1 ; Nasution, M.A.F.^1 ; Kerami, Djati^2 ; Tambunan, U.S.F.^1

Bioinformatics Research Group, Departement of Chemistry, Faculty of Mathematics and Natural Science, Universitas Indonesia, Universitas Indonesia, Depok

16424, Indonesia^1

Mathematics Computational Group, Department of Mathematics, Faculty of Mathematics and Natural Science, Universitas Indonesia, Depok

16424, Indonesia^2

关键词: Cyclic-peptide inhibitors;    Docking simulations;    Influenza A virus;    Molecular docking;    Molecular docking simulations;    Oseltamivir resistances;    Potential inhibitors;    Virus replication;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/349/1/012052/pdf
DOI  :  10.1088/1757-899X/349/1/012052

来源: IOP

【 摘 要 】

Oseltamivir resistance as an inhibitor of neuraminidase influenza A virus subtype H1N1 has been reported lately. Therefore, to solve this problem, several kinds of research has been conducted to design and discover disulfide cyclic peptide ligands through molecular docking method, to find the potential inhibitors for neuraminidase H1N1 which then can disturb the virus replication. This research was studied and evaluated the interaction of ligands toward enzyme using molecular docking simulation, which was performed on three disulfide cyclic peptide inhibitors (DNY, LRL, and NNT), along with oseltamivir and zanamivir as the standard ligands using MOE 2008.10 software. The docking simulation shows that all disulfide cyclic peptide ligands have lower Gibbs free binding energies (ΔGbinding) than the standard ligands, with DNY ligand has the lowest ΔGbindingat -7.8544 kcal/mol. Furthermore, these ligands were also had better molecular interactions with neuraminidase than the standards, owing by the hydrogen bonds that were formed during the docking simulation. In the end, we concluded that DNY, LRL and NNT ligands have the potential to be developed as the inhibitor of neuraminidase H1N1.