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

作者：Machado N C F^*; dos Santos L; Carvalho B G; Singh P; Tellez Soto C A; Azoia N G; Cavaco Paulo A; Martin A A; Favero P P^*

来源：Computers in Biology and Medicine, 2016, 75: 151-159.

DOI：10.1016/j.compbiomed.2016.06.003

• Molecular dynamics
• Coarse-grained
• Ascorbyl Tetraisopalmitate
• Hair follicle
• Stratum corneum
• Percutaneous absorption
• Human skin

The present work, involves the simulation of the transport of a vitamin C derivative, Ascorbyl Tetra-isopalmitate (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 All 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 600 ns 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.

• 出版日期2016-8-1