Molecular mechanics of caffeic acid in food profilin allergens

  • Haruna L. Barazorda-CcahuanaEmail author
  • Diego E. Valencia
  • Badhin Gómez
Regular Article
Part of the following topical collections:
  1. CHITEL 2017 - Paris - France


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.


Profilin 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.

Supplementary material

214_2018_2404_MOESM1_ESM.docx (2.3 mb)
Supplementary material 1 (DOCX 2391 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Haruna L. Barazorda-Ccahuana
    • 1
    Email author
  • Diego E. Valencia
    • 1
  • Badhin Gómez
    • 1
  1. 1.Centro de Investigación en Ingeniería Molecular, Vicerrectorado de InvestigaciónUniversidad Católica de Santa MaríaArequipaPeru

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