1. The effects of solvent composition on the affinity of a peptide towards hair keratin: experimental and molecular dynamics data
- Author
-
Egipto Antunes, Nuno G. Azoia, Célia F. Cruz, Artur Cavaco-Paulo, and Universidade do Minho
- Subjects
chemistry.chemical_classification ,0303 health sciences ,Science & Technology ,integumentary system ,General Chemical Engineering ,Peptide ,02 engineering and technology ,General Chemistry ,021001 nanoscience & nanotechnology ,Hair keratin ,03 medical and health sciences ,chemistry.chemical_compound ,Molecular dynamics ,chemistry ,Benzyl alcohol ,Keratin ,Biophysics ,Fluorescence microscope ,Organic chemistry ,Molecule ,0210 nano-technology ,Intermediate filament ,030304 developmental biology - Abstract
The study of the interaction between hair filaments and formulations or peptides is of utmost importance in fields like cosmetic research. Keratin intermediate filaments structure is not fully described, limiting the molecular dynamics (MD) studies in this field although its high potential to improve the area. We developed a computational model of a truncated protofibril, simulated its behavior in alcoholic based formulations and with one peptide. The simulations showed a strong interaction between the benzyl alcohol molecules of the formulations and the model, leading to the disorganization of the keratin chains, which regress with the removal of the alcohol molecules. This behavior can explain the increase of peptide uptake in hair shafts evidenced in fluorescence microscopy pictures. The model developed is valid to computationally reproduce the interaction between hair and alcoholic formulations and provide a robust base for new MD studies about hair properties. It is shown that the MD simulations can improve hair cosmetic research, improving the uptake of a compound of interest.
- Published
- 2015