Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics.
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.
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil. Electronic address: neilamachado@gmail.com.
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Machado
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil.
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Dos Santos
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil.
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Carvalho
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil.
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Singh
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil.
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Téllez Soto
Centre of Biological Engineering, University of Minho, 4710-057 Braga, Portugal.
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Azoia
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil; Centre of Biological Engineering, University of Minho, 4710-057 Braga, Portugal.
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Cavaco-Paulo
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil.
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Martin
Institute of Research and Development, University of Vale Paraíba - UNIVAP, Shishima Hifumi Av. 2911, 12244-000 São José dos Campos, São Paulo, Brazil. Electronic address: favero@univap.br.
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Favero
D001205:Ascorbic Acid / Q000031:analogs & derivatives* / Q000737:chemistry / Q000493:pharmacokinetics; D002462:Cell Membrane / Q000737:chemistry* / Q000378:metabolism; D018859:Hair Follicle / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D056004:Molecular Dynamics Simulation; D012869:Skin Absorption
D001205:Ascorbic Acid; C031226:6-O-palmitoylascorbic acid
Ascorbyl Tetraisopalmitate; Coarse-grained; Hair follicle; Human skin; Molecular dynamics; Percutaneous absorption; Stratum corneum