title: Structural characterization of N-methylcarbamate: β-cyclodextrin complexes by experimental methods and molecular dynamics simulations.
abstract: Detailed insights regarding the inclusion process between β-cyclodextrin and the N-methylcarbamates insecticides like Bendiocarb, Carbaryl, Carbofuran and Promecarb, are proposed in bases of experimental and computational methods. The results from Fourier transform infrared spectroscopy, differential scanning calorimetry, induced circular dichroism and molecular dynamics indicate that only in the case of Promecarb the interaction with the macrocycle is produced by the alkyl rest of the molecule. In all other cases the aromatic moiety is the part of the insecticide that is partially included in the cavity of β-cyclodextrin.
authors.affiliation: Instituto de Investigaciones en Físico Química de Córdoba, Departamento de Química Orgánica, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000 Córdoba, Argentina.
authors.forename: Natalia L
authors.initials: NL
authors.lastname: Pacioni
authors.forename: Adriana B
authors.initials: AB
authors.lastname: Pierini
authors.forename: Alicia V
authors.initials: AV
authors.lastname: Veglia
mesh_terms: D002152:Calorimetry, Differential Scanning; D002219:Carbamates / Q000008:administration & dosage / Q000737:chemistry*; D002942:Circular Dichroism; D007306:Insecticides / Q000008:administration & dosage / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D002219:Carbamates; D007306:Insecticides; D047392:beta-Cyclodextrins; C020401:N-methylcarbamate