PMID- 34095188 OWN - NLM STAT- PubMed-not-MEDLINE LR - 20210608 IS - 2296-861X (Print) IS - 2296-861X (Electronic) IS - 2296-861X (Linking) VI - 8 DP - 2021 TI - Thermal and Acidic Treatments of Gluten Epitopes Affect Their Recognition by HLA-DQ2 in silico. PG - 647750 LID - 10.3389/fnut.2021.647750 [doi] LID - 647750 AB - Celiac disease (CD) is a prevalent disorder with autoimmune features. Dietary exposure of wheat gluten (including gliadins and glutenins) to the small intestine activates the gluten-reactive CD4(+) T cells and controls the disease development. While the human leukocyte antigen (HLA) is the single most important genetic factor of this polygenic disorder, HLA-DQ2 recognition of gluten is the major biological step among patients with CD. Gluten epitopes are often rich in Pro and share similar primary sequences. Here, we simulated the solution structures changes of a variety of gluten epitopes under different pH and temperatures, to mimic the fermentation and baking/cooking processes. Based on the crystal structure of HLA-DQ2, binding of differently processed gluten epitopes to DQ2 was studied in silico. This study revealed that heating and pH change during the fermentation process impact the solution structure of gluten epitope. However, binding of differently treated gluten epitope peptide (GEP) to HLA-DQ2 mainly depended on its primary amino acid sequence, especially acidic amino acid residues that play a pivotal role in their recognition by HLA-DQ2. CI - Copyright (c) 2021 Gao, Du, Zhou, Liang, Liang, Zhang, Wei, Liu, Fu, Wang, Che, Xue, Xin and Yang. FAU - Gao, Jihui AU - Gao J AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Du, Haolan AU - Du H AD - Institute of Food Science and Technology, Chinese Academy of Agricultural Sciences, Beijing, China. FAU - Zhou, Zekun AU - Zhou Z AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Liang, Zhongxin AU - Liang Z AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Liang, Hongrui AU - Liang H AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Zhang, PeiAo AU - Zhang P AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Wei, Xue AU - Wei X AD - Institute of Food Science and Technology, Chinese Academy of Agricultural Sciences, Beijing, China. FAU - Liu, Shujun AU - Liu S AD - Institute of Food Science and Technology, Chinese Academy of Agricultural Sciences, Beijing, China. FAU - Fu, Linglin AU - Fu L AD - Food Safety Key Laboratory of Zhejiang Province, School of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou, China. FAU - Wang, Yanbo AU - Wang Y AD - Food Safety Key Laboratory of Zhejiang Province, School of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou, China. FAU - Che, Huilian AU - Che H AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Xue, Wentong AU - Xue W AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. FAU - Xin, Fengjiao AU - Xin F AD - Institute of Food Science and Technology, Chinese Academy of Agricultural Sciences, Beijing, China. FAU - Yang, Dong AU - Yang D AD - Beijing Key Laboratory of Functional Food From Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, China. LA - eng PT - Journal Article DEP - 20210519 PL - Switzerland TA - Front Nutr JT - Frontiers in nutrition JID - 101642264 PMC - PMC8169964 OTO - NOTNLM OT - HLA-DQ2 OT - epitope OT - gluten OT - immunogenecity OT - peptide COIS- The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. EDAT- 2021/06/08 06:00 MHDA- 2021/06/08 06:01 PMCR- 2021/01/01 CRDT- 2021/06/07 06:04 PHST- 2020/12/30 00:00 [received] PHST- 2021/04/08 00:00 [accepted] PHST- 2021/06/07 06:04 [entrez] PHST- 2021/06/08 06:00 [pubmed] PHST- 2021/06/08 06:01 [medline] PHST- 2021/01/01 00:00 [pmc-release] AID - 10.3389/fnut.2021.647750 [doi] PST - epublish SO - Front Nutr. 2021 May 19;8:647750. doi: 10.3389/fnut.2021.647750. eCollection 2021.