title: Computational investigation on the host-guest inclusion process of norfloxacin into β-cyclodextrin.
abstract: A theoretical (1)H NMR spectroscopy and thermodynamic analysis of the host-guest inclusion process involving the norfloxacin (NFX) into β-cyclodextrin (β-CD) was carried out. DFT structure and stabilization energies were obtained in both gas and aqueous phases. We could establish that the complex formation is enthalpy driven, and the hydrogen bonds established between NFX and β-CD play a major role in the complex stabilization. Besides, a theoretical (1)H NMR analysis has shown to be a supplementary proceeding to predict appropriately the inclusion mode of norfloxacin molecule into the β-CD. In this work, a theoretical study of the NFX@β-CD complex is reported for the first time, seeking a deep understanding of topology and thermodynamics of the inclusion complex formation. Graphical Abstract Topology, thermodynamic and (1)H NMR analysis of NFX@β-CD host-guest complexes.
authors: LQTC: Laboratório de Química Teórica e Computacional, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil.
authors: Pollyanna P
authors: PP
authors: Maia
authors: LQTC: Laboratório de Química Teórica e Computacional, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil.|Grupo de Química Verde Coloidal e Macromolecular, Departamento de Química, Centro de Ciências Exatas e Tecnológicas, Universidade Federal de Viçosa (UFV), 36570-000, Viçosa, MG, Brazil.
authors: Sara Maria R
authors: SM
authors: de Sousa
authors: LQC: Laboratório de Química Computacional, Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Outeiro de São João Batista s/n Centro, 24020-140, Niterói, RJ, Brazil.
authors: Wagner B
authors: WB
authors: De Almeida
authors: LQTC: Laboratório de Química Teórica e Computacional, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil.
authors: Luciana
authors: L
authors: Guimarães
authors: LQTC: Laboratório de Química Teórica e Computacional, Departamento de Ciências Naturais (DCNAT), Universidade Federal de São João Del-Rei (UFSJ), Campus Dom Bosco, 36301-160, São João Del Rei, MG, Brazil. clebio@ufsj.edu.br.
authors: Clebio S
authors: CS
authors: Nascimento
mesh_terms: D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D009643:Norfloxacin / Q000737:chemistry*; D013816:Thermodynamics; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D047392:beta-Cyclodextrins; D009643:Norfloxacin
keywords: Cyclodextrins; DFT calculations; Host–guest inclusion complexes; NMR spectroscopy; Norfloxacin