title: Computer-assisted design and synthesis of a highly selective smart adsorbent for extraction of clonazepam from human serum.
abstract: A computational approach was applied to screen functional monomers and polymerization solvents for rational design of molecular imprinted polymers (MIPs) as smart adsorbents for solid-phase extraction of clonazepam (CLO) form human serum. The comparison of the computed binding energies of the complexes formed between the template and functional monomers was conducted. The primary computational results were corrected by taking into calculation both the basis set superposition error (BSSE) and the effect of the polymerization solvent using the counterpoise (CP) correction and the polarizable continuum model, respectively. Based on the theoretical calculations, trifluoromethyl acrylic acid (TFMAA) and acrylonitrile (ACN) were found as the best and the worst functional monomers, correspondingly. To test the accuracy of the computational results, three MIPs were synthesized by different functional monomers and their Langmuir-Freundlich (LF) isotherms were studied. The experimental results obtained confirmed the computational results and indicated that the MIP synthesized using TFMAA had the highest affinity for CLO in human serum despite the presence of a vast spectrum of ions.
authors.affiliation: Department of Biology, Arsanjan Branch, Islamic Azad University, Arsanjan, Iran.
authors.forename: Heydar
authors.initials: H
authors.lastname: Aqababa
authors.affiliation: Department of Biology, Arsanjan Branch, Islamic Azad University, Arsanjan, Iran. Electronic address: tabandeh_m@iaua.ac.ir.
authors.forename: Mehrdad
authors.initials: M
authors.lastname: Tabandeh
authors.affiliation: Membrane Separation Technology (MST), Biofuel Research Team (BRT), Agricultural Biotechnology Research Institute of Iran (ABRII), Karaj, Iran.
authors.forename: Meisam
authors.initials: M
authors.lastname: Tabatabaei
authors.affiliation: Young Researchers Club, Science and Research Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Meisam
authors.initials: M
authors.lastname: Hasheminejad
authors.affiliation: Department of Chemistry, University of Isfahan, Isfahan, Iran.
authors.forename: Masoomeh
authors.initials: M
authors.lastname: Emadi
mesh_terms: D000179:Acrylates / Q000737:chemistry; D000181:Acrylonitrile / Q000737:chemistry; D000327:Adsorption; D014151:Anti-Anxiety Agents / Q000097:blood* / Q000302:isolation & purification; D002998:Clonazepam / Q000097:blood* / Q000302:isolation & purification; D017076:Computer-Aided Design; D004573:Electrolytes; D006801:Humans; D008958:Models, Molecular; D054802:Molecular Imprinting; D011108:Polymers / Q000737:chemistry; D052616:Solid Phase Extraction; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: C411824:2-(trifluoromethyl)acrylic acid; D000179:Acrylates; D014151:Anti-Anxiety Agents; D004573:Electrolytes; D011108:Polymers; D002998:Clonazepam; D000181:Acrylonitrile