In Silico Prediction: The Effect of Temperature and pH on the interaction of Cashew^s Allergen Ana o 3-IgE Sofia Malik
Department of Food Technology, Faculty of Agricultural Engineering and Technology, IPB University
Abstract
The major allergen of cashew Anacardium occidentale (Ana o 3) is Ana o 3 (2S albumin protein). Ana o 3 is the most allergenic among 2 other allergens in cashew- Ana o 1 (vicilin) and Ana o 2 (11S globulin). In the present work, we tried to bulid 3D structure from Ana o 3 because no structural information from crystallography or NMR is available in protein data bank. We evaluated the 3D structure prediction which we^ve gotten for it^s thermo and pH stability, combining molecular dynamics simulation using Gromacs software and immunoinformatics techniques using BioLuminate software. We applied annealing simulation at various constant temperature ranging from 300 until 450 K and set dominant protonation state as representative of given pH ranging from 4 until 6 for mimicking food processing in milk and yogurt cashew. In conclusion, 450 K could generate completely heat denaturation on the structure, despite the new epitope appears in structural unfolding and increase the allergenicity. In addition, simulations at pH 4 to 6 didn^t provide a significant role in reducing the binding affinity of IgE-allergen.
Keywords: Anacardium occidentale, Allergen, Allergenicity, Immunology, In silico
