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https://hdl.handle.net/1822/42053
Título: | Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
Autor(es): | Machado, N. C. F. dos Santos, L. Carvalho, B. G. Singh, P. Soto, C. A. Téllez Azóia, Nuno G. Cavaco-Paulo, Artur Martin, A. A. Favero, P. P. |
Palavras-chave: | Molecular dynamics Coarse-grained Ascorbyl tetraisopalmitate Hair follicle Stratum corneum Percutaneous absorption Human skin |
Data: | Ago-2016 |
Editora: | Elsevier 1 |
Revista: | Computers in Biology and Medicine |
Citação: | Machado, N. C. F.; dos Santos, L.; Carvalho, B. G.; Singh, P.; Soto, C. A. Téllez; Azoia, Nuno G.; Cavaco-Paulo, Artur; Martin, A. A.; Favero, P. P., Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics. Computers in Biology and Medicine, 75, 151-159, 2016 |
Resumo(s): | 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 towards the infundibulum and it followed a straight pathway to penetrate (until 600 ns of simulation). In 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. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/42053 |
DOI: | 10.1016/j.compbiomed.2016.06.003 |
ISSN: | 0010-4825 |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: | CEB - Publicações em Revistas/Séries Internacionais / Publications in International Journals/Series |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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document_38989_1.pdf | 1,6 MB | Adobe PDF | Ver/Abrir |