We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
HEPATOPROTECTIVE FLAVONOID BIOCONJUGATE / β-CYCLODEXTRIN NANOPARTICLES: DSC - MOLECULAR MODELING CORRELATION.
- Authors
Pînzaru, I. A.; Hadaruga, D. I.; Hadaruga, N. G.; Corpa, L.; Grozescu, I.; Peter, F.
- Abstract
The paper presents the biosynthesis of some rutin- and silybin-fatty acid bioconjugates with potential enhanced hepatoprotective activity and complexation of these new compounds with β-cyclodextrin by using the crystallization from ethanol-water solution method. Bioconjugate / β-cyclodextrin nanoparticles were analyzed by differential scanning calorimetry (DSC) and the energy of dissociation of water molecules was evaluated, as well as other calorimetric parameters. On the other hand, molecular modeling and docking experiments on the molecular encapsulation of these bioconjugates in β-cyclodextrin were performed by using molecular mechanics MM program from the HyperChem 5.1 package. The interaction energy evaluated from docking experiments correlates with some DSC parameters (i.e. water dissociation energy, value or inflection temperatures of the water dissociation peaks - the dissociation peak are shifted after encapsulation). Statistically significant correlation was obtained also between water dissociation energy and logP (logarithm of the octanol/water partition coefficient of bioconjugates) for rutin and silybin derivative classes. All samples were better classified by using principal component analysis (PCA) with DSC and theoretical docking parameters.
- Subjects
BIOCONJUGATES; FLAVONOIDS; CYCLODEXTRINS; NANOPARTICLES; MOLECULAR models; BIOSYNTHESIS; RUTIN; CALORIMETRY; SOLUTION (Chemistry)
- Publication
Digest Journal of Nanomaterials & Biostructures (DJNB), 2011, Vol 6, Issue 4, p1605
- ISSN
1842-3582
- Publication type
Academic Journal