title: Computation-Assisted Molecularly Imprinted Polymer Synthesis for Extraction of Naltrexone from Urine Using Experimental Design and Determination by UPLC-DAD.
abstract: To design a molecularly imprinted polymer (MIP) for naltrexone, calculations were performed using Gaussian 03 software, and the interaction energy (ΔE) of template-monomer complexes was estimated using the density functional theory method with the B3LYP function and 6-311G (d) basis set. The effect of different solvents in the polymerization process was studied using the polarizable continuum model. It was shown that five molecules of methacrylic acid gave the largest ΔE with tetrahydrofuran as the polymerization solvent. Effective factors of the removal efficiency of naltrexone by the MIP were selected using a central composite design, and thereafter, the optimization of significant factors was performed by response surface methodology. The results predicted through these models showed good agreement with experimental values. The adsorption amount, selectivity distribution coefficient, and selectivity coefficient were found to be 11.60 mg/g, 35.31, and 2.27, respectively. Experiments of naltrexone adsorption onto the MIP were in accordance with the first-order and Langmuir-Freundlich adsorption models. By applying the data to the Scatchard equation, the KD and Qmax were determined as 526.31 mg/L and 19.47 mg/g, respectively.
authors.affiliation: Islamic Azad University, Kerman Branch, Department of Chemistry, Kerman, Iran.
authors.forename: Mahdiyeh Ebrahimi
authors.initials: ME
authors.lastname: Rahmani
authors.affiliation: Kerman University of Medical Sciences, Faculty of Pharmacy, Department of Pharmaceutics, Kerman, Iran.
authors.forename: Mehdi
authors.initials: M
authors.lastname: Ansari
authors.affiliation: Islamic Azad University, Yazd Branch, Department of Chemistry, Yazd, Iran.
authors.forename: Mohammadreza
authors.initials: M
authors.lastname: Nateghi
authors.affiliation: Islamic Azad University, Kerman Branch, Department of Chemistry, Kerman, Iran.
authors.forename: Maryam
authors.initials: M
authors.lastname: Kazemipour
mesh_terms: D000327:Adsorption; D002851:Chromatography, High Pressure Liquid; D054802:Molecular Imprinting; D009271:Naltrexone / Q000652:urine*; D011108:Polymers; D012107:Research Design; D016482:Urinalysis
chemical_list: D011108:Polymers; D009271:Naltrexone