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The effects of solvent composition on the affinity of a peptide towards hair keratin: experimental and molecular dynamics data

机译：溶剂组成对肽对头发角蛋白亲和力的影响：实验和分子动力学数据

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The study of the interaction between hair filaments and formulations or peptides is of utmost importance in fields like cosmetic research. Keratin intermediate filament structure is not fully described, limiting the molecular dynamics (MD) studies in this field despite 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.
机译：在化妆品研究等领域中，对发丝与配方或多肽之间相互作用的研究至关重要。尽管角蛋白中间长丝结构具有改善面积的巨大潜力，但并未充分描述角蛋白中间丝结构，从而限制了该领域的分子动力学（MD）研究。我们开发了一种截短的原纤维的计算模型，模拟了其在含酒精制剂和一种肽中的行为。模拟表明，制剂的苄醇分子与模型之间存在强相互作用，从而导致角蛋白链混乱，并随着醇分子的去除而退缩。这种行为可以解释荧光显微镜图片所证明的在发干中肽摄取的增加。开发的模型可有效地计算出头发与酒精配方之间的相互作用，并为有关头发特性的新MD研究提供了坚实的基础。结果表明，MD模拟可以改善头发化妆品的研究，改善目标化合物的吸收。

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