Heat-Stable Hazelnut Profilin: Molecular Dynamics Simulations and Immunoinformatics Analysis.

Haruna L Barazorda-Ccahuana,Vinicius Theiss-De-Rosso,Badhin Gómez,Diego Ernesto Valencia

doi:10.3390/polym12081742

Haruna L Barazorda-Ccahuana, Vinicius Theiss-De-Rosso + Show 2 more

Open Access

https://doi.org/10.3390/polym12081742

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Abstract

Heat treatment can modify the allergenic potential, reducing allergenicity in specific proteins. Profilins are one of the important hazelnut allergens; these proteins are considered panallergens due to their high capacity for cross-reactivity with other allergens. In the present work, we evaluated the thermostability of hazelnut profilin, combining molecular dynamics simulation and immunoinformatic techniques. This approach helped us to have reliable results in immunogenicity studies. We modeled Cor a 2 profilin and applied annealing simulation, equilibrium, and production simulation at constant temperatures ranging from 300 to 500 K using Gromacs software. Despite the hazelnut profilins being able to withstand temperatures of up to 400 K, this does not seem to reduce its allergenicity. We have found that profilin subjected to temperatures of 450 and 500 K could generate cross-reactivity with other food allergens. In conclusion, we note a remarkable thermostability of Cor a 2 at 400 K which avoids its structural unfolding.

Highlights

Hazelnut (Corylus avellana) is one of the most consumed foods in the world; it is an important supply of processed food and can be consumed raw or cooked [1]
Hazelnut profilin is considered a minor allergen, it has clinical relevance evidenced in several studies, which is considered more important than the Cor a 1 allergen [15,16]
The molecular dynamics (MD) simulations were performed in Gromacs 2019, ref [32] and we considered OPLS-AA force field

Summary

Introduction

Hazelnut (Corylus avellana) is one of the most consumed foods in the world; it is an important supply of processed food and can be consumed raw or cooked [1]. Likewise, this tree nut is known for its health benefits [2,3,4,5,6,7]. Hazelnut profilin is considered a minor allergen, it has clinical relevance evidenced in several studies, which is considered more important than the Cor a 1 allergen [15,16]

Methods

Results

Conclusion