Abstract
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.
Highlights
Active packaging is a packaging system that has built-in additives that will interact directly with the packaged food in order to prolong its quality and shelf life [1,2]
Based on the characteristics of chitosan and the biological properties of flavonoids, the present study sought to investigate in silico, by molecular docking, the interaction of flavonoids quercetin, quercitrin, artemetin and rutin with the polymer, aiming at a better understanding of the mechanistic behavior of compounds in interaction with chitosan, in order to corroborate with experimental data widely described in the literature
The results showed that the flavonoids quercetin, quercitrin and artemetin interacted attractively with chitosan, as shown in Figure 3 and Table 1
Summary
Active packaging is a packaging system that has built-in additives that will interact directly with the packaged food in order to prolong its quality and shelf life [1,2]. Molecular modeling techniques have been widely used in development studies of new active materials [11]. Can be used to predict the interaction of ligands with polymers [12].
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