TY - JOUR
T1 - In silico modification of oseltamivir as neuraminidase inhibitor of influenza A virus subtype H1N1
AU - Tambunan, Usman Sumo Friend
AU - Rachmania, Rizky Archintya
AU - Parikesit, Arli Aditya
N1 - Publisher Copyright:
© 2015 by the Journal of Biomedical Research.
PY - 2015
Y1 - 2015
N2 - This research focused on the modification of the functional groups of oseltamivir as neuraminidase inhibitor against influenza A virus subtype H1N1. Interactions of three of the best ligands were evaluated in the hydrated state using molecular dynamics simulation at two different temperatures. The docking result showed that AD3BF2D ligand (N-[(1S,6R)-5-amino-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl) tetrahydrofuran-2-yl]oxy}-4-formylcyclohex-3-en-1-yl]acetamide-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate) had better binding energy values than standard oseltamivir. AD3BF2D had several interactions, including hydrogen bonds, with the residues in the catalytic site of neuraminidase as identified by molecular dynamics simulation. The results showed that AD3BF2D ligand can be used as a good candidate for neuraminidase inhibitor to cope with influenza A virus subtype H1N1.
AB - This research focused on the modification of the functional groups of oseltamivir as neuraminidase inhibitor against influenza A virus subtype H1N1. Interactions of three of the best ligands were evaluated in the hydrated state using molecular dynamics simulation at two different temperatures. The docking result showed that AD3BF2D ligand (N-[(1S,6R)-5-amino-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl) tetrahydrofuran-2-yl]oxy}-4-formylcyclohex-3-en-1-yl]acetamide-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate) had better binding energy values than standard oseltamivir. AD3BF2D had several interactions, including hydrogen bonds, with the residues in the catalytic site of neuraminidase as identified by molecular dynamics simulation. The results showed that AD3BF2D ligand can be used as a good candidate for neuraminidase inhibitor to cope with influenza A virus subtype H1N1.
KW - Influenza
KW - Influenza A virus subtype (H1N1)
KW - Molecular docking
KW - Molecular dynamics simulation
KW - Oseltamivir
UR - http://www.scopus.com/inward/record.url?scp=84933048159&partnerID=8YFLogxK
U2 - 10.7555/JBR.29.20130024
DO - 10.7555/JBR.29.20130024
M3 - Article
AN - SCOPUS:84933048159
SN - 1674-8301
VL - 29
SP - 150
EP - 159
JO - Journal of Biomedical Research
JF - Journal of Biomedical Research
IS - 2
ER -