| Title: | Impact of Semiochemicals Binding to Fel d 1 on Its 3D Conformation and Predicted B-Cell Epitopes Using Computational Approaches |
| Author(s): | Durairaj R; Pageat P; Bienboire-Frosini C; |
| Address: | "Department of Bioinformatics and Chemical Communication (D-BICC), Research Institute in Semiochemistry and Applied Ethology (IRSEA), Quartier Salignan, 84400 Apt, France. Research and Education Board, Research Institute in Semiochemistry and Applied Ethology (IRSEA), Quartier Salignan, 84400 Apt, France. Department of Molecular Biology and Chemical Communication (D-BMCC), Research Institute in Semiochemistry and Applied Ethology (IRSEA), Quartier Salignan, 84400 Apt, France" |
| ISSN/ISBN: | 1422-0067 (Electronic) 1422-0067 (Linking) |
| Abstract: | "The major cat allergen Fel d 1 is a tetrameric glycoprotein from the secretoglobin superfamily. Fel d 1's biological role is unknown, but it has been previously shown that it participates in semiochemical binding/transportation. Fel d 1 has linear epitopes, but its conformational epitope sites remain unclear. In this study, we predicted the B-cell epitopes of Fel d 1 and explored semiochemical dynamics with epitopes using bioinformatics tools. The epitope residues were tabulated for chains 1 and 2 and the heterodimers of Fel d 1. The residual interactions of Fel d 1 with IgE were evaluated, and the prominent epitope sites were predicted. The molecular dynamics simulation (MDS) of Fel d 1 was performed with seven reported semiochemicals to evaluate the Fel d 1-ligand complex stability and decipher the semiochemical effect on Fel d 1 conformational epitopes. Fel d 1-lauric acid, Fel d 1-oleic acid, and Fel d 1-progesterone showed more stability and less fluctuation than other compounds. Fel d 1-linoleic acid and Fel d 1-pregnenolone displayed the most unstable complex with fluctuations. The effects of conformational changes on epitopes are discussed. All the ligand complexes drive substantial fluctuation towards the functionally exposed IgE-binding epitopes. Fel d 1 could be examined for its ligand-binding and conformational changes caused by mutations of B-cell epitopes" |
| Keywords: | "*Epitopes, B-Lymphocyte Amino Acid Sequence *Pheromones Ligands Immunoglobulin E Allergens/genetics Fel d 1 IgE conformational epitopes major cat allergen molecular dynamic simulation semiochemicals;" |
| Notes: | "MedlineDurairaj, Rajesh Pageat, Patrick Bienboire-Frosini, Cecile eng Switzerland 2023/07/29 Int J Mol Sci. 2023 Jul 20; 24(14):11685. doi: 10.3390/ijms241411685" |
