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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

Full text
Author(s):
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.
Total Authors: 9
Document type: Journal article
Source: COMPUTERS IN BIOLOGY AND MEDICINE; v. 75, p. 151-159, AUG 1 2016.
Web of Science Citations: 2
Abstract

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. (C) 2016 Elsevier Ltd. All rights reserved. (AU)

FAPESP's process: 11/13250-0 - Minimum model of metallic nanoparticle surface and cluster for DNA nanosensors optimization
Grantee:Priscila Pereira Fávero
Support Opportunities: Regular Research Grants
FAPESP's process: 13/17247-9 - Dynamics of isolated and interacting disk galaxies via N-body and SPH simulations
Grantee:Irapuan Rodrigues de Oliveira Filho
Support Opportunities: Regular Research Grants
FAPESP's process: 14/05975-2 - Cosmetic permeation through human skin: theoretical and computational analysis
Grantee:Airton Abrahao Martin
Support Opportunities: Research Grants - Visiting Researcher Grant - International