Quantum chemical investigation of beta-CD–catechin flavonoid encapsulation in solution through NMR analysis: an adequate controlled drug-delivery system
Author:
Affiliation:
1. Laboratório de Química Computacional e Modelagem Molecular (LQC-MM)
2. Departamento de Química Inorgânica
3. Instituto de Química
4. Universidade Federal Fluminense (UFF)
5. Niterói
Abstract
DFT–PCM–water calculations of 1H NMR chemical shifts for 28 optimized catechin–beta-CD complex structures revealed that adsorption mode of complexion should be predominant in aqueous media, with full-inclusion 1 : 1 structure being in total disagreement with experimental 1H NMR profile (D2O).
Funder
Conselho Nacional de Desenvolvimento Científico e Tecnológico
Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry,Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2021/NJ/D1NJ02756E
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3. Inclusion complexes of α-cyclodextrin and the cisplatin analogues oxaliplatin, carboplatin and nedaplatin: A theoretical approach
4. Carotenoids and β-Cyclodextrin Inclusion Complexes: Raman Spectroscopy and Theoretical Investigation
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