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. 2025 Apr 4:10:101048.
doi: 10.1016/j.crfs.2025.101048. eCollection 2025.

Analysis of epitopes and structural responses in egg allergen Gal d 1 using bioinformatic tools and molecular dynamics simulation

Tao Wang  1 , Lili Zhang  1 , Vijaya Raghavan  2 , Yang Liu  3 , Jin Wang  1
Affiliations

Analysis of epitopes and structural responses in egg allergen Gal d 1 using bioinformatic tools and molecular dynamics simulation

Tao Wang et al. Curr Res Food Sci. .

Abstract

Egg allergy is a growing concern worldwide. Investigating the allergenic and molecular characteristics of egg allergen Ovomucoid (Gal d 1) can enhance our understanding of egg allergies. In this study, the B-cell linear epitopes of Gal d 1 were predicted by using different bioinformatic tools, based on the primary sequence properties of Gal d 1, and obtained 10 potential B-cell linear epitopes. Meanwhile, we conducted molecular dynamics (MD) simulations to apply thermal and an oscillating electric field treatments to Gal d 1 in order to comprehend the structural alterations of Gal d 1 intuitively. The results indicated that Gal d 1 was a thermally stable protein, while the secondary structure and surface characteristics of Gal d 1 were obviously influenced by the combination of thermal stress and electric field, which finally resulted in conformational changes. This study provided a new way to understand the development of hypoallergenic egg products.

Keywords: Bioinformation; Egg allergy; Gal d 1; Microwave processing; Molecular dynamics.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Image 1
Graphical abstract
Fig. 1
Fig. 1
Prediction of B-cell linear epitopes of Gal d 1 using bioinformatic tools. (A) Prediction of Gal d 1 signal peptide using the SignalP-6.0 server, the blue letters were the predicted signal peptide sequence. (B) Prediction of secondary structures of Gal d 1 using the DNAStar Protean system. (C) Prediction of primary sequence of Gal d 1 using the DNAStar Protean system.
Fig. 2
Fig. 2
The spatial location of potential B-cell linear epitopes. (A–B) The cartoon model of Gal d 1. (C–D) The surface model of Gal d 1. The red parts were regions of potential epitopes (G-1 to G-10), the blue parts were regions of common amino acids.
Fig. 3
Fig. 3
The variations of RMSD in egg allergen Gal d 1 under thermal processing (A–D) and microwave processing (E–H).
Fig. 4
Fig. 4
The variations of RMSF in egg allergen Gal d 1 atoms under thermal processing (A–D) and microwave processing (E–H).
Fig. 5
Fig. 5
The variations of RMSF in egg allergen Gal d 1 amino acids under thermal processing (A–D) and microwave processing (E–H).
Fig. 6
Fig. 6
The change of SASAs of egg allergen Gal d 1 amino acids under thermal processing (A) and microwave processing (B).
Fig. 7
Fig. 7
The B-factor of Gal d 1 under thermal processing (A–E) and microwave processing (F–J). Blue regions were stable relatively, green regions were moderate, red regions were flexible.
Fig. 8
Fig. 8
The secondary structure of Gal d 1 under thermal processing (A–E) and microwave processing (F–J).
Fig. 9
Fig. 9
The structural changes of Gal d 1 under thermal processing (A–E) and microwave processing (F–J). Green models were initial cartoon structures, blue models were final structures, white arrows were direction of migration.
See this image and copyright information in PMC

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