Molecular Modeling (MM2 and PM3) and Experimental (NMR and Thermal Analysis) Studies on the Inclusion Complex of Salbutamol and β-Cyclodextrin

2000 ◽  
Vol 65 (25) ◽  
pp. 8510-8517 ◽  
Author(s):  
Ernesto Estrada ◽  
Iliana Perdomo-López ◽  
Juan J. Torres-Labandeira
Keyword(s):  
Thermal Analysis ◽  
Molecular Modeling ◽  
Inclusion Complex

Investigation of the α-cyclodextrin-myo-inositol phosphate inclusion complex by NMR spectroscopy and molecular modeling

1996 ◽  
Vol 287 (1) ◽  
pp. 21-35 ◽  
Author(s):  
Serge Crouzy ◽  
Florence Fauvelle ◽  
Jean-Claude Debouzy ◽  
Mathias Göschl ◽  
Yves Chapron
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Inclusion Complex ◽  
Inositol Phosphate

scholarly journals Structural studies of coenzyme Q10 inclusion complex with g-cyclodextrin using chemical analyses and molecular modeling

2009 ◽  
Vol 9 ◽  
pp. 1-11 ◽  
Author(s):  
Shuichi Miyamoto ◽  
Akito Kawai ◽  
Shigesada Higuchi ◽  
Yuki Nishi ◽  
Toshiko Tanimoto ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inclusion Complex ◽  
Coenzyme Q10 ◽  
Structural Studies ◽  
Chemical Analyses

Thermal analysis and gas chromatography coupled mass spectrometry analyses of hydroxypropyl-β-cyclodextrin inclusion complex containing Lippia gracilis essential oil

2008 ◽  
Vol 475 (1-2) ◽  
pp. 53-58 ◽  
Author(s):  
Ricardo N. Marreto ◽  
Elis E.C.V. Almeida ◽  
Péricles B. Alves ◽  
Edenilson S. Niculau ◽  
Rogéria S. Nunes ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Thermal Analysis ◽  
Gas Chromatography ◽  
Essential Oil ◽  
Inclusion Complex ◽  
Cyclodextrin Inclusion ◽  
Cyclodextrin Inclusion Complex

Preparation, characterization and molecular modeling studies of the inclusion complex of Caffeine with Beta-cyclodextrin

2015 ◽  
Vol 1099 ◽  
pp. 616-624 ◽  
Author(s):  
Samikannu Prabu ◽  
Meenakshisundaram Swaminathan ◽  
Krishnamoorthy Sivakumar ◽  
Rajaram Rajamohan
Keyword(s):  
Molecular Modeling ◽  
Inclusion Complex ◽  
Beta Cyclodextrin ◽  
Modeling Studies ◽  
Molecular Modeling Studies

scholarly journals Physicochemical Analysis and Molecular Modeling of the Fosinoprilβ-Cyclodextrin Inclusion Complex

2014 ◽  
Vol 2014 ◽  
pp. 1-14 ◽  
Author(s):  
Lucreția Udrescu ◽  
Laura Sbârcea ◽  
Adriana Fuliaș ◽  
Ionuț Ledeți ◽  
Gabriela Vlase ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Solid State ◽  
Inclusion Complex ◽  
Physicochemical Analysis ◽  
Variation Method ◽  
X Ray ◽  
Cyclodextrin Inclusion ◽  
Kneading Method ◽  
Modeling Techniques ◽  
Complexation Mechanism

This research investigates the interaction between fosinopril sodium (FOS) and beta-cyclodextrin (β-CD) in aqueous solution and in solid state, in order to prove the formation of an inclusion complex between the two components. The stoichiometry of the inclusion complex was found as 1 : 1 by employing continuous variation method in UV. The formation constant was calculated as 278.93 M−1using Benesi-Hildebrand equation. The kneaded product (KP) and the physical mixture (PM) were further experimentally examined, using FTIR, powder X-ray diffractometry, and thermal analysis. The results confirm that the physicochemical properties of the FOS/β-CD KP are different from FOS and that the kneading method leads to formation of solid state inclusion complex between FOS andβ-CD. Structural studies of the FOS/β-CD were carried out using molecular modeling techniques, in order to explain the complexation mechanism and the host-guest geometry.

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