Molecular mechanics of caffeic acid in food profilin allergens
- 52 Downloads
Vegetable profilins are considered potent allergens for their cross-reactivity as a result of the high sequence identity. Nowadays an attractive attention is focused to find new ligands to inhibit the active site of allergenic profilins. Some studies have shown that caffeic acid may have a certain inhibitory effect on some allergens. For this reason, we studied caffeic acid as an important ligand and its interaction between seven vegetable profilins. We applied molecular dynamic simulations methods and binding free energy analysis by MM–PBSA. We found that caffeic acid had a favorable behavior, and their coupling was mediated by hydrophobic interactions. Furthermore, the analysis of epitopes showed an important contribution of the secondary structure after docking simulations.
KeywordsProfilin Allergy Molecular mechanics Caffeic acid
This work has been supported partially by funds of the Universidad Católica de Santa María (Resolution No. 20179) and by Fondo Nacional de Desarrollo Científico y Tecnológico—FONDECYT Grant No. 138-2015-Perú.
Compliance with ethical standards
Conflict of interest
All authors declare that they have no conflict of interest.
- 8.Creighton TE (1993) Proteins: structures and molecular properties. Macmillan, New YorkGoogle Scholar
- 23.Yang W, Ayers PW (2003) Density-functional theory. Computational medicinal chemistry for drug discovery. CRC Press, Boca Raton, pp 103–132Google Scholar
- 24.Koster AM, Geudtner G, Alvarez-Ibarra A, Calaminici P, Casida ME, Carmona-Espindola J, Dominguez V, Flores-Moreno R, Gamboa RU, Goursot A, Heine T, Ipatov A, de la Lande A, Janetzko F, del Campo JM, Mejia-Rodriguez D, Reveles JU, Vasquez-Perez J, Vela A, Zuniga-Gutierrez B, Salahub DR (2016) deMon2k, version 4. The deMon developers, Cinvestav, Mexico CityGoogle Scholar