Selective recognition of veterinary drugs residues by artificial antibodies designed using a computational approach

Abstract

In this work we introduce a simple and inexpensive veterinary drugs residues detection method. Molecular dynamics simulations and computational screening were used to identify functional monomers capable of interacting with sulfadimidine (SM 2). A library of 15 kinds of common functional monomers for preparing molecular imprinted polymer (MIP) was built and their interactions with SM 2 in acetonitrile were calculated using the molecular dynamics software (GROMACS 3.3). According to the theoretical calculation results, the surface molecularly imprinted silica (MIP-silica) with SM 2 as template was prepared by surface-imprinting technique using methacrylic acid (MAA) as functional monomer and divinylbenzene as cross-linker in acetonitrile. The surface composition of the MIP-silica was determined by Fourier transform infrared spectrometer (FT-IR) and energy dispersive X-ray spectrometer (EDS). Scanning electron microscopy (SEM) was used to characterize the morphological properties of the MIP-silica. The synthesized MIP-silica was then tested by equilibrium-adsorption method, and the MIP-silica demonstrated high binding specificity to the SM 2. The molecular recognition of SM 2 was analyzed in detail by using molecular modeling software (Gaussian 03).