In silico analysis of a major allergen from Rattus norvegicus, Rat n 1, and cross-reactivity with domestic pets

• DOI: 10.12688/f1000research.20534.1
• Publication Date: 2019-10-01T08:50:11Z
• Authors: Marlon Munera; Neyder Contreras; Andres Sánchez; Jorge Sánchez; Yuliana Emiliani
• Keywords: Cross-reactivity; Docking (animal)

Background: Lipocalins play a role in the cellular trafficking of pheromones and are involved allergic responses to domestic pets. However, cross-reactivity among allergens this group has been poorly explored, pheromone linking capacity is not well characterized. The aim study was explore cross-reactive epitopes Rat n 1 homologues pets through an silico approach. Methods: ElliPro BepiPred tools were used predict B cell linear epitopes. explored by docking virtual screening with 2-ethylhexanol, 2,5-dimethylpyrazine, 2-sec-butyl-4,5-dihydrothiazole, 2-heptanone ligands. Results: According analysis, shares 52% identity Equ c 1, Can f 6, Fel d 4, Mus m allergens. overlapping structures assay revealed high structural homology (root mean square deviation < 1). Four lineal three discontinuous predicted on Ra t 1. A epitope located between amino acids residues 24 36 highly conserved all explored. (T142, K143, D144, L145, S146, S147, D148, K152, L170, T171, T173, D174) also found. Docking molecular simulations active site, we identified properties binding four potential Critical for interactions reported study. Conclusions: We some possible from Rattus norvegicus, those could have animals. results need be confirmed vitro studies utilized contribute immunotherapy reduce diseases related lipocalins.