Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/1822/42053 |
Resumo: | 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. |
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Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamicsMolecular dynamicsCoarse-grainedAscorbyl tetraisopalmitateHair follicleStratum corneumPercutaneous absorptionHuman skinScience & TechnologyThe 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.The authors acknowledge financial support from the Brazilian agencies CAPES, Finep and Fapesp (Project FINEP 01.10.0661-00, FAPESP 2011/13250-0, FAPESP 2013/17247-9, FAPESP 2014/05975-2, CAPES 88887068264/2014-00), of Institute of Research and Development, University of Vale Paraíba.ElsevierUniversidade do MinhoMachado, N. C. F.dos Santos, L.Carvalho, B. G.Singh, P.Soto, C. A. TéllezAzóia, Nuno G.Cavaco-Paulo, ArturMartin, A. A.Favero, P. P.2016-082016-08-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/42053engMachado, 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, 20160010-482510.1016/j.compbiomed.2016.06.00327289538info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:15:27Zoai:repositorium.sdum.uminho.pt:1822/42053Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:07:52.857090Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
title |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
spellingShingle |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics Machado, N. C. F. Molecular dynamics Coarse-grained Ascorbyl tetraisopalmitate Hair follicle Stratum corneum Percutaneous absorption Human skin Science & Technology |
title_short |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
title_full |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
title_fullStr |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
title_full_unstemmed |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
title_sort |
Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics |
author |
Machado, N. C. F. |
author_facet |
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. |
author_role |
author |
author2 |
dos Santos, L. Carvalho, B. G. Singh, P. Soto, C. A. Téllez Azóia, Nuno G. Cavaco-Paulo, Artur Martin, A. A. Favero, P. P. |
author2_role |
author author author author author author author author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
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. |
dc.subject.por.fl_str_mv |
Molecular dynamics Coarse-grained Ascorbyl tetraisopalmitate Hair follicle Stratum corneum Percutaneous absorption Human skin Science & Technology |
topic |
Molecular dynamics Coarse-grained Ascorbyl tetraisopalmitate Hair follicle Stratum corneum Percutaneous absorption Human skin Science & Technology |
description |
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. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-08 2016-08-01T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/1822/42053 |
url |
http://hdl.handle.net/1822/42053 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
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 0010-4825 10.1016/j.compbiomed.2016.06.003 27289538 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799132498508120064 |