Reference : Theoretical and experimental investigations on miconazole/cyclodextrin/acid complexes...
Scientific journals : Article
Human health sciences : Pharmacy, pharmacology & toxicology
Physical, chemical, mathematical & earth Sciences : Multidisciplinary, general & others
http://hdl.handle.net/2268/1656
Theoretical and experimental investigations on miconazole/cyclodextrin/acid complexes: Molecular modeling studies
English
Barillaro, Valéry [> >]
Dive, Georges [Université de Liège - ULiège > > Centre d'ingénierie des protéines >]
Bertholet, Pascal [> >]
Evrard, Brigitte mailto [Université de Liège - ULiège > Département de pharmacie > Pharmacie galénique >]
Delattre, Luc mailto [Université de Liège - ULiège > Département de pharmacie > Département de pharmacie >]
Ziemons, Eric mailto [Université de Liège - ULiège > Département de pharmacie > Chimie analytique >]
Piel, Géraldine mailto [Université de Liège - ULiège > Département de pharmacie > Pharmacie galénique et magistrale >]
2007
International Journal of Pharmaceutics
Elsevier Science
342
1-2
152-160
Yes (verified by ORBi)
International
0378-5173
Amsterdam
The Netherlands
[en] Miconazole ; Molecular modeling ; Complex structure ; Multicomponent complex ; AM1 calculations ; Supercritical carbon dioxide
[en] The inclusion of miconazole into cyclodextrin cavity has been demonstrated by different authors. Preliminary studies have shown which fragment of the molecule is involved in the inclusion. In the present study, AM1 approximate molecular orbital calculations have been performed on several cyclodextrins complexes ( CD, HP CD and HP CD) with miconazole and acidic compounds (maleic, fumaric and L-tartaric acids) as partners.
For all the binary complexes, the inclusion of the dichlorobenzene–CH2–O-group leads to the most stable complex. For the ternary complexes, depending on their conformation and/or their structures, the acids can either stabilize or destabilize the complex. All the theoretical results were in good agreement with experimental data of miconazole inclusion yields into cyclodextrins. This work clearly demonstrates that the structure of both cyclodextrin and acid plays a key-role in the formation of inclusion complexes.
C.I.R.M.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/1656
also: http://hdl.handle.net/2268/41019
10.1016/j.ijpharm.2007.05.003

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