Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics. (1st August 2016)

• Record Type: Journal Article
• Authors: Machado, N.C.F.; dos Santos, L.; Carvalho, B.G.; Singh, P.; Téllez Soto, C.A.; Azoia, N.G.; Cavaco-Paulo, A.; Martin, A.A.; Favero, P.P.
• Is Part Of: Computers in biology and medicine. Volume 75(2016)
• Page Start: 151
• Page End: 159
• Publication Date: 2016-08-01
• Subjects: Molecular dynamics -- Coarse-grained -- Ascorbyl Tetraisopalmitate -- Hair follicle -- Stratum corneum -- Percutaneous absorption -- Human skin; Medicine -- Data processing -- Periodicals; Biology -- Data processing -- Periodicals; 610.285
• DOI: 10.1016/j.compbiomed.2016.06.003
• Languages: English
• ISSNs: 0010-4825

Abstract

Abstract: 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 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. Graphical abstract: Highlights: The mechanism of the penetration/permeation of an active molecule through the skin. Test molecule (active): Ascorbyl Tetraisopalmitate (ATI). Two types of biological membranes involved: infundibulum and stratum corneum (SC). Study of the relationship between route and extent of penetration in different models. ATI molecule placed between the two oppositely positioned membrane models, for comparison. More affinity of ATI molecule towards the stratum corneum than infundibulum. More mobility of ATI molecule in infundibulum with lateral movement as compared to SC.