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Abstract: Monodisperse molecularly imprinted polymers (MIPs) for warfarin (WF), 4'-chlorowarfarin (CWF), 4'-bromowarfarin (BWF), 4'-nitrowarfarin (NWF) and 4'-methylwarfarin (MWF) (MIPWF, MIPCWF, MIPBWF, MIPNWF and MIPMWF, respectively) were prepared using 4-vinylpyridine (4-VPY) and ethylene glycol dimethacrylate as a functional monomer and crosslinker, respectively, by multi-step swelling and polymerization. The retention and molecular-recognition properties of those MIPs were evaluated in HILIC, and reversed- and normal-phase modes. According to 1H NMR studies, one-to-three complex formation of one WF or CWF molecule with three 4-VPY molecules occurred. Via computational approaches, the intermolecular interaction modes and energies between WF derivatives and 4-VPYs were evaluated by semi-empirical quantum chemistry methods and density functional theory calculations. Three major possible hydrogen bonding interaction modes were identified: the interactions between the 4-hydroxy group, α-proton (methylene C-H) and α-proton (methyl C-H) of the WF derivative and the nitrogen atoms of 4-VPYs. In HILIC and normal-phase modes, the interaction energies showed satisfactory correlations with the retention factors of the WF derivatives. In reversed-phase mode, the retention factors of the WF derivatives were described by the hydrophobicity and the acidity of the 4-hydroxy groups of the WF derivatives. These results demonstrate that three hydrogen bonding interactions in HILIC and normal-phase modes, and hydrogen bonding or ionic interactions and hydrophobic interactions in reversed-phase mode play important roles in the retention and molecular-recognition of the WF derivatives on MIPs. Furthermore, MIPBWF was successfully applied to the determination of WF in human serum by column-switching LC with high accuracy, precision and selectivity and without template-leakage problems
Template and target information: warfarin, WF, 4'-chlorowarfarin, CWF, 4'-bromowarfarin, BWF, 4'-nitrowarfarin, NWF, 4'-methylwarfarin, MWF
Author keywords: molecularly imprinted polymer, Warfarin, 4'-Chlorowarfarin, 4'-Bromowarfarin, 4'-Methylwarfarin, 4'-Nitrowarfarin