Dimerization and α-Cyclodextrin Inclusion of Propantheline Bromide as Studied by NMR and Molecular Modeling

1999 ◽  
Vol 103 (13) ◽  
pp. 2579-2584 ◽  
Author(s):  
Sakae Hada ◽  
Seiji Ishikawa ◽  
Saburo Neya ◽  
Noriaki Funasaki
Keyword(s):  
Molecular Modeling ◽  
Cyclodextrin Inclusion ◽  
Propantheline Bromide

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.

Solubility and molecular modeling of triflumizole-?-cyclodextrin inclusion complexes

1995 ◽  
Vol 22 (1) ◽  
pp. 15-32 ◽  
Author(s):  
Ch. Th. Klein ◽  
G. K�hler ◽  
B. Mayer ◽  
K. Mraz ◽  
S. Reiter ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inclusion Complexes ◽  
Cyclodextrin Inclusion Complexes ◽  
Cyclodextrin Inclusion
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