Tambunan Usman Sumo Friend, Rachmania Rizky Archintya, Parikesit Arli Aditya
Bioinformatics Research Group, Department of Chemistry, Faculty of Mathematics and Natural Science, University of Indonesia, Depok Campus, Depok 16424, Indonesia.
J Biomed Res. 2015 Apr;29(2):150-9. doi: 10.7555/JBR.29.20130024. Epub 2014 Dec 12.
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.
本研究聚焦于对作为甲型H1N1流感病毒神经氨酸酶抑制剂的奥司他韦官能团进行修饰。使用分子动力学模拟在两个不同温度下对三种最佳配体在水合状态下的相互作用进行了评估。对接结果表明，AD3BF2D配体（N-[(1S,6R)-5-氨基-5-{[(2R,3S,4S)-3,4-二羟基-4-(羟甲基)四氢呋喃-2-基]氧基}-4-甲酰基环己-3-烯-1-基]乙酰胺-3-(1-乙基丙氧基)-1-环己烯-1-羧酸酯）具有比标准奥司他韦更好的结合能值。通过分子动力学模拟确定，AD3BF2D与神经氨酸酶催化位点中的残基存在多种相互作用，包括氢键。结果表明，AD3BF2D配体可作为应对甲型H1N1流感病毒的神经氨酸酶抑制剂的良好候选物。
