Paper Info
Title
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics.
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 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.
Year
DOI
Venue
2016
10.1016/j.compbiomed.2016.06.003
Computers in Biology and Medicine
Keywords
Field
DocType
Molecular dynamics,Coarse-grained,Ascorbyl Tetraisopalmitate,Hair follicle,Stratum corneum,Percutaneous absorption,Human skin
Penetration (firestop),Biological membrane,Pattern recognition,Biophysics,Infundibulum,Computer science,Ascorbic acid,Permeation,Membrane,Stratum corneum,Artificial intelligence,Absorption (skin)
Journal
Volume
Issue
ISSN
75
C
0010-4825
Citations 
PageRank 
References 
0
0.34
6
Authors
9
Name
Order
Citations
PageRank
N. C. F. Machado100.34
L. dos Santos200.34
B. G. Carvalho300.34
S. P. Singh45314.55
C. A. Téllez Soto500.34
N. G. Azoia600.34
Artur Cavaco-Paulo700.34
A. A. Martin800.34
P. P. Favero900.34