Active packaging is a packaging system that has incorporated additives and that interact directly with the food in order to prolong its quality and its useful life. Due to the bioindecomposability and toxicity of synthetic polymers and additives, the search for natural substances, which present more suitable characteristics for the production of active packages, such as chitosan, which is a naturally occurring polymer and flavonoids, increase, because they have low toxicity and activities antioxidant and antimicrobial. The purpose of this study to perform the interaction of flavonoids quercetin, rutin, quercitrin and artemetin with chitosan by molecular docking, aiming at the planning of new biodegradable and non-toxic active films. The molecular docking study was performed using Autodock 4.0. The three-dimensional structure of the chitosan was obtained through the PolySac3DB bank, while the flavonoid structures were acquired through PubChem. The results showed that the flavonoids quercetin, quercitrin and artemetin interacted attractively with chitosan. Quercetin was the flavonoid that interacted more stable, with an energy expenditure of -3.61 kcal / mol. The rutin was the only flavonoid, among those involved in the study, that did not interact attractively with chitosan, as its binding energy was 0.49 kcal / mol. It is observed that the interaction of rutin with chitosan is impaired due to its high level of torsion. It was observed that the flavonoids targets of this study, with the exception of rutin, interacted attractively with chitosan, suggesting that they are good candidates for additives for the production of active films.
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Flavonoid interaction with chitosan: planning active packing with antioxidant and antimicrobial activity
Published: 16 October 2017 by MDPI in MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed. congress NANOBIOMAT-03: Nanotechnology & Biomaterials Sci. Congress, Jackson & Fargo, USA, 2017
Keywords: chitosan, flavonoid, molecular docking, active packaging