title: In silico screening of molecular imprinting prepolymerization systems: oseltamivir selective polymers through full-system molecular dynamics-based studies.
abstract: All-component molecular dynamics studies were used to probe a library of oseltamivir molecularly imprinted polymer prepolymerization mixtures. Polymers included one of five functional monomers (acrylamide, hydroxyethylmethacrylate, methacrylic acid, 2-(triflouromethyl)acrylic acid, 4-vinylpyridine) and one of three porogens (acetonitrile, chloroform, methanol) combined with the crosslinking agent ethylene glycol dimethacrylate and initiator 2,2'-azobis(2-methylpropionitrile). Polymers were characterized by nitrogen gas sorption measurements and SEM, and affinity studies performed using radioligand binding in various media. In agreement with the predictions made from the simulations, polymers prepared in acetonitrile using either methacrylic or trifluoromethacrylic acid demonstrated the highest affinities for oseltamivir. Further, the ensemble of interactions observed in the methanol system provided an explanation for the morphology of polymers prepared in this solvent. The materials developed here offer potential for use in solid-phase extraction or for catalysis. The results illustrate the strength of this in silico strategy as a potential prognostic tool in molecularly imprinted polymer design.
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Siamak
authors.initials: S
authors.lastname: Shoravi
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Gustaf D
authors.initials: GD
authors.lastname: Olsson
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Björn C G
authors.initials: BC
authors.lastname: Karlsson
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Fredrik
authors.initials: F
authors.lastname: Bexborn
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Younes
authors.initials: Y
authors.lastname: Abghoui
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Javed
authors.initials: J
authors.lastname: Hussain
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se.
authors.forename: Jesper G
authors.initials: JG
authors.lastname: Wiklander
authors.affiliation: Bioorganic & Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry & Biomedical Sciences, Linnaeus University, SE-391 82 Kalmar, Sweden. ian.nicholls@lnu.se and Department of Chemistry - BMC, Uppsala University, Box 576, SE-751 23, Uppsala, Sweden.
authors.forename: Ian A
authors.initials: IA
authors.lastname: Nicholls
mesh_terms: D003198:Computer Simulation; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D054802:Molecular Imprinting; D053139:Oseltamivir / Q000737:chemistry*; D011108:Polymers / Q000138:chemical synthesis* / Q000737:chemistry
chemical_list: D011108:Polymers; D053139:Oseltamivir