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37 .   Omega-3 fatty acids and their glycerides / natural cyclodextrin interactions: molecular modeling and docking studies

Authors: Cristina Liliana Birău (Mitroi), Daniel I. Hădărugă, Adrian Rivis, Nicoleta G. Hădărugă

Volume 22, Issue 4;
Pages: 226-235; 2016
ISSN: 2069-0053 (print) (former ISSN: 1453-1399), Agroprint;
ISSN (online): 2068-9551



Abstract:

Omega-3 fatty acids (FAs) and their glycerides are important bioactive compounds that are found in fish oils and some vegetable oils. They are involved in human health, especially on brain and cardio-vascular diseases. The main disadvantages of these compounds are related to the low oxidative and thermal stability as well as very low water solubility. Natural cyclodextrins (α-, β- and γ-CD) can be appropriate matrices for enhancing their stability and apparent water solubility. In the present study the molecular modeling and conformational analysis on free omega-3 FAs (e.g. α-linolenic, all-(Z) eicosa-5,8,11,14,17-pentaenoic, and all-(Z) docosa-4,7,10,13,16,19-hexaenoic acids) and their mono-, di- and triglycerides have been performed using molecular mechanics (MM+) method in vacuum. The minimum energy conformations were used for docking in α-, β- and γ-CD at 1:1, 1:2 and 1:3 molecular ratios. The best FAs (or their glyceride) / CDs interactions were obtained for the hydrophobic moiety of the FA (or glyceride) with the inner cavity of the CD. Furthermore, β- and γ-CD are more appropriate to molecular encapsulate omega-3 FAs and their glycerides, taking into account the steric hindrance and lower flexibility of these omega-3-containing biologically active compounds.

Keywords: omega-3 fatty acids, fish oils, glycerides, molecular modeling, cyclodextrins, host-guest supramolecular systems, docking experiments

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