Rutin-saturated fatty acid bioconjugate/cyclodextrin supramolecular systems: molecular modeling

Iulia Andreea Pînzaru, Daniel I. Hădărugă, Nicoleta G. Hădărugă, B. Rădoi, Francisc Peter

Volume 17, Issue 2;
Pages: 123-129;
ISSN: 2069-0053 (print) (former: ISSN:1453-1399), Agroprint;
ISSN (online):2068 – 9551
The paper presents a theoretical study on the possibility to obtain stable rutin-fatty acid (palmitic, stearic) bioconjugate/cyclodextrin supramolecular systems by means of molecular modeling and docking experiments. Bioconjugates and cyclodextrins (α-, β-, and γ-cyclodextrin) were builded and conformationally analyzed by using HyperChem 5.1 package (molecular mechanics, MM+). The bioconjugate and cyclodextrin molecules, in minimal energy conformations, were oriented along the symmetry axis with fatty acid moiety to the primary or secondary face of cyclodextrin, at a distance of ~8Å between the gravity centres of the molecules; docking experiments were performed by using the same molecular mechanics program, and the most stable bioconjugate/cyclodextrin assemblies established from the interaction energy. The best results were obtained with the fatty acid moiety oriented to the secondary OH-groups face of cyclodextrins, with interaction energies between 18-35 kcal/mole, higher in the case of γ-cyclodextrin.
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