title: Rationally designed molecularly imprinted polymers for selective extraction of methocarbamol from human plasma.
abstract: Molecularly imprinted polymers (MIPs) with high selectivity toward methocarbamol have been computationally designed and synthesized based on the general non-covalent molecular imprinting approach. A virtual library consisting of 18 functional monomers was built and possible interactions between the template and functional monomers were investigated using a semiempirical approach. The monomers with the highest binding scores were then considered for additional calculations using a more accurate quantum mechanical (QM) calculation exploiting the density functional theory (DFT) at B3LYP/6-31G(d,p) level. The cosmo polarizable continuum model (CPCM) was also used to simulate the polymerization solvent. On the basis of computational results, acrylic acid (AA) and tetrahydrofuran (THF) were found to be the best choices of functional monomer and polymerization solvent, respectively. MIPs were then synthesized by the precipitation polymerization method and used as selective adsorbents to develop a molecularly imprinted solid-phase extraction (MISPE) procedure before quantitative analysis. After MISPE the drug could be determined either by differential pulse voltammetry (DPV), on a glassy carbon electrode modified with multiwalled-carbon nanotubes (GC/MWNT), or high performance chromatography (HPLC) with UV detection. A comparative study between MISPE-DPV and MISPE-HPLC-UV was performed. The MISPE-DPV was more sensitive but both techniques showed similar accuracy and precision.
authors.affiliation: Department of Analytical Chemistry, Faculty of Chemistry, Razi University, Kermanshah, Iran. mbgholivand@yahoo.com
authors.forename: Mohammad Bagher
authors.initials: MB
authors.lastname: Gholivand
authors.forename: Mehdi
authors.initials: M
authors.lastname: Khodadadian
mesh_terms: D000179:Acrylates / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D002851:Chromatography, High Pressure Liquid; D003198:Computer Simulation; D015195:Drug Design; D055664:Electrochemical Techniques / Q000295:instrumentation / Q000379:methods; D004566:Electrodes; D005663:Furans / Q000737:chemistry; D005898:Glass; D006801:Humans; D008721:Methocarbamol / Q000097:blood* / Q000737:chemistry / Q000302:isolation & purification*; D008958:Models, Molecular; D054802:Molecular Imprinting; D015394:Molecular Structure; D037742:Nanotubes, Carbon / Q000737:chemistry; D011108:Polymers / Q000138:chemical synthesis / Q000737:chemistry*; D015203:Reproducibility of Results; D052616:Solid Phase Extraction / Q000379:methods; D012997:Solvents / Q000737:chemistry; D013056:Spectrophotometry, Ultraviolet
chemical_list: D000179:Acrylates; D005663:Furans; D037742:Nanotubes, Carbon; D011108:Polymers; D012997:Solvents; D008721:Methocarbamol; C018674:tetrahydrofuran; D002244:Carbon; C036658:acrylic acid