Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics

Comput Biol Med. 2016 Aug 1;75:151-9. doi: 10.1016/j.compbiomed.2016.06.003. Epub 2016 Jun 3.


The present work, involves the simulation of the transport of a vitamin C derivative, Ascorbyl Tetraisopalmitate (ATI), through human skin by molecular dynamics. Percutaneous absorption of the ATI molecule through the infundibulum, an important route of absorption into the hair follicle of the human skin, has been modeled and compared with the stratum corneum membrane. The comparative study was done using molecular dynamics with Martini force field. In infundibulum, a single ATI molecule require more time to penetrate, and the data obtained suggested that a high concentration of ATI molecule accelerated the process of penetration. In conclusion, the ATI molecule was found to have more affinity towards the stratum corneum as compared with the infundibulum, and it followed a straight pathway to penetrate (until 600ns of simulation). In the infundibulum, it showed less affinity, more mobility and followed a lateral pathway. Thus, this work contributes to a better understanding of the different molecular interactions during percutaneous absorption of active molecules in these two different types of biological membranes.

Keywords: Ascorbyl Tetraisopalmitate; Coarse-grained; Hair follicle; Human skin; Molecular dynamics; Percutaneous absorption; Stratum corneum.

MeSH terms

  • Ascorbic Acid / analogs & derivatives*
  • Ascorbic Acid / chemistry
  • Ascorbic Acid / pharmacokinetics
  • Cell Membrane / chemistry*
  • Cell Membrane / metabolism
  • Hair Follicle / chemistry
  • Hair Follicle / metabolism
  • Humans
  • Molecular Dynamics Simulation*
  • Skin Absorption


  • Ascorbic Acid
  • 6-O-palmitoylascorbic acid