Assessment of Penetration of Ascorbyl Tetraisopalmitate Into Biological Membranes by Molecular Dynamics

    June 2016 in “ Computers in Biology and Medicine ”
    N.C.F. Machado, L. dos Santos, B. G. Carvalho, P Singh, C.A. Tellez Soto, N.G. Azoia, A Cavaco - Paulo, A A Martin, P. P. Favero, N.C.F. Machado, L. dos Santos, B. G. Carvalho, P Singh, C.A. Tellez Soto, N.G. Azoia, A Cavaco - Paulo, A A Martin, P. P. Favero
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    Studysummary This study's simulation found that Ascorbyl Tetraisopalmitate penetrates more efficiently through the skin's stratum corneum than via the infundibulum, following different pathways and dynamics in each membrane.
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    The study used molecular dynamics simulations to evaluate the penetration of Ascorbyl Tetraisopalmitate (ATI), a vitamin C derivative, into skin membranes, focusing on the stratum corneum and hair follicle (infundibulum) routes. Results showed that higher ATI concentrations facilitated faster penetration into the infundibulum, while the stratum corneum was more receptive in a model with a thin water layer. The study emphasized the role of electrostatic attractions and randomness in ATI's membrane affinity and highlighted the importance of membrane composition, particularly ceramides, in regulating molecule penetration. This model could be useful for assessing interactions between biological membranes and active molecules in cosmetic formulations.
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