Study on the Interaction of zein and oleuropein by molecular docking

Due to increasing consumers demand, food manufacturers tend to add bioactive compounds to food products .Oleuropein, the main phenolic compound of olive leaves, is one of these bioactive substances that is known for its numerous health benefits, including nutritional and medicinal properties. Zein is a plant protein from maize with unique hydrophobic and hydrophilic properties of a biopolymer for food applications; that make it suitable for encapsulation of bioactive compounds that cannot be added as pure compounds to beverages or foods. In this study, the three-dimensional structure of the zein predicted using the I-TASSER online server and the possible binding sites of oleuropein to zein with molecular docking were investigated using Autodac ۴.۲. The results showed that oleuropein can bind to three possible binding sites on the zein by hydrogen and hydrophobic interactions. The best site showed -۵.۵ kcal / mol free energy of binding, in which hydrogen bonding with Tyr ۵۵ and Arg ۵۶ and hydrophobic interaction with Ala ۶۰, Ala ۶۳, Gln ۱۳۶, Gln ۱۳۷, Leu ۵۹, Pro ۱۴۰ and Gln ۱۴۴ was observed. Therefore, a complex of zein and oleuropein can be produced and it can be used to enrich food. This complex is probably less oxidizable than oleuropein and is not as bitter as it.

کلیدواژه ها:

Biopolymer ، Olive ، Molecular docking ، Bioactive agents