Analysis of β-conglycinin and glycinin (Soy Protein isolate)- polyphenol interactions using Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches

Modern packaging technologies have the potential to prolong the shelf-life of food products through inhibiting or delaying lipid oxidation and microbial growth. Synthetic packaging has been extensively applied for these purposes; however, due to the negative impact of the residues of these packaging systems on the environment, food industry experts have been motivated to develop novel environmentally friendly packaging systems such as edible films and coatings to preserve food quality during storage (Firouz et al., 2021). Currently, the natural polymer-originated edible coatings, particularly protein-based ones, are used as biodegradable and environmentally friendly packaging to preserve the quality, minimize the loss of volatile nutraceuticals and moisture, and increase the storage stability of food products (Díaz-Montes and Castro-Muñoz, 2021). Currently, antimicrobial and antioxidant edible coatings are receiving much attention and application due to environmental issues. In this way, the edible coatings loaded with plant essential oils and extracts have been successfully developed for inhibiting or reducing oxidation and microbial growth in various food products (Ghani et al., 2018; Noshad et al., 2021).

Essential oils are fragrant oily chemicals derived from various segments of plants and utilized as flavorings and preservatives in the food industry. The usage of essential oils is now popular among customers who want to inhibit the proliferation of pathogens. In recent years, the use of plant essential oils in the treatment of illnesses, particularly infectious disorders, has been investigated. Today, is one of the essential oils utilized in the food and pharmaceutical industries. The chemical specification of each essential oil influences the various effects and benefits that are eventually observed. Essential oil effects are complex (Heydari et al., 2020). A particular essential oil can have multiple properties and build a reputation as being helpful for a diverse range of conditions. When different essential oils are blended or mixed together, the interaction between its various constituents can also give rise to these incredible synergistic effects. The terms ‘synergy’ and ‘synergistic blending’ refer to one of the most fascinating concepts within aromatherapy – one that underscores the complex relationship between the chemical composition of essential oils and the wide-ranging effects they produce. In fact, some believe that it is synergy that exists within the constituents of individual oils as well, which is why oils possess multiple properties and can be useful in many different situations. Synergy blends are carefully concocted mixtures that are designed to optimize the synergistic effects of complementary essential oils. One way in which the effects can be explained is via the chemical interactions between the various essential oil constituents. The components of certain oils can be thought to potentiate – or strengthen – the effects of the others. As a result, the benefits of using a synergy blend exceed the benefits of using the individual oils by themselves (Ju et al., 2019; Kumar et al., 2018).  Design and fabrication of protein-based delivery is a promising solution to promote environmental stability, solubility, and bioavailability of polyphenols because protein-polyphenol interactions improve the antioxidant activity of phenolic (Dai et al., 2019; Quan et al., 2019).

Investigating the tendency of small molecules to bind as structures that tend to be located in the active site of receptors is one of the concerns of research in the field of food chemistry. Given the significant role of the related structure and the importance of a more detailed study of the extracted compounds, it is necessary to measure and figure out the most effective interactions between the structures in this study and crucial residues in the active site, using computational biochemistry techniques. Molecular docking is a structure-based drug design (SBDD) method that is used significantly in calculations related to the interaction between ligand and protein. Because these interactions play an important and effective role in biochemical and biological processes, as well as in the field of molecular docking studies, as a result of this molecular modelling method, the end outcome, which is given as the optimum pose of binding energy, can result in a stable ligand-protein complex (Dai et al., 2022; Li et al., 2021; Yu et al., 2020).

In this study, the antioxidant and antimicrobial activities of EOs from Cumin and Coriander alone and also their binary mixtures with each other as well as with synthetic compounds will investigate, simultaneous binding of cumin essential oil and coriander essential oil will study.  Whereas cumin essential oil and coriander essential oil possess different properties like hydrophobicity and molecule weight and synergy effects, investigation on the interaction mechanism between Soy Protein Isolate and cumin essential oil / coriander essential oil is of great significance, that may provide useful information for preparation and application of Soy Protein Isolate- based delivery. Therefore, objective of this study are to probe the possibility and mechanism behind Soy Protein isolate binding cumin essential oil / coriander essential oil concurrently using multi-spectroscopic, Molecular docking and molecular dynamics simulation approaches.