Inclusion Complexes of 2-Methylnaphthoate and γ-Cyclodextrin:  Experimental Thermodynamics and Molecular Mechanics Calculations

1998 ◽  
Vol 102 (11) ◽  
pp. 2037-2044 ◽  
Author(s):  
Jose Manuel Madrid ◽  
Francisco Mendicuti ◽  
Wayne L. Mattice
Keyword(s):  
Molecular Mechanics ◽  
Inclusion Complexes ◽  
Molecular Mechanics Calculations ◽  
Experimental Thermodynamics

scholarly journals Inclusion Complexes of Sunscreen Agents withβ-Cyclodextrin: Spectroscopic and Molecular Modeling Studies

2013 ◽  
Vol 2013 ◽  
pp. 1-11 ◽  
Author(s):  
Nathir A. F. Al-Rawashdeh ◽  
Khaled S. Al-Sadeh ◽  
Mohammad Bassam Al-Bitar
Keyword(s):  
Molecular Modeling ◽  
Molecular Mechanics ◽  
Inclusion Complexes ◽  
Dynamic Features ◽  
Scanning Calorimetry ◽  
Molecular Mechanics Calculations ◽  
Vis Spectroscopy ◽  
Nmr Techniques ◽  
Sunscreen Agents ◽  
C Nmr

The inclusion complexes of selected sunscreen agents, namely, oxybenzone (Oxy), octocrylene (Oct), and ethylhexyl-methoxycinnamate (Cin) withβ-cyclodextrin (β-CD) were studied by UV-Vis spectroscopy, differential scanning calorimetry (DSC),13C NMR techniques, and molecular mechanics (MM) calculations and modeling. Molecular modeling (MM) study of the entire process of the formation of 1 : 1 stoichiometry sunscreen agent/β-cyclodextrin structures has been used to contribute to the understanding and rationalization of the experimental results. Molecular mechanics calculations, together with13C NMR measurements, for the complex withβ-CD have been used to describe details of the structural, energetic, and dynamic features of host-guest complex. Accurate structures of CD inclusion complexes have been derived from molecular mechanics (MM) calculations and modeling. The photodegradation reaction of the sunscreen agents' molecules in lotion was explored using UV-Vis spectroscopy. It has been demonstrated that the photostability of these selected sunscreen agents has been enhanced upon forming inclusion complexes withβ-CD in lotion. The results of this study demonstrate thatβ-CD can be utilized as photostabilizer additive for enhancing the photostability of the selected sunscreen agents' molecules.

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids

1998 ◽  
Vol 37 (13) ◽  
pp. 3310-3315 ◽  
Author(s):  
Peter Comba ◽  
Karsten Gloe ◽  
Katsutoshi Inoue ◽  
Torsten Krüger ◽  
Holger Stephan ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Selective Extraction ◽  
Molecular Mechanics Calculations

scholarly journals Molecular Mechanics Study of the Inclusion Complexes of 2-Methyl Naphthoate with α- and β-Cyclodextrins

1997 ◽  
Vol 193 (1) ◽  
pp. 112-120 ◽  
Author(s):  
Jose Manuel Madrid ◽  
Javier Pozuelo ◽  
Francisco Mendicuti ◽  
Wayne L. Mattice
Keyword(s):  
Molecular Mechanics ◽  
Inclusion Complexes
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