文章基本信息

标题：Computational simulation of nanostructured lipid carrier containing lipids from Cupuassu (Theobroma grandiflorum) seed fat: Design, interaction and molecular dynamic study
其他标题：Simulacíon por computadora del portador lipídico nanoestructurado que contiene lípidos de la grasa de la semilla de Cupuaçú (Theobroma grandiflorum): Diseño, interacción y studio de dinámica molecular
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作者：Ana Paula Bastos Ferreira Vieira ; Natália de Farias Silva ; Davi do Socorro Barros Brasil 等
期刊名称：Research, Society and Development
电子版ISSN：2525-3409
出版年度：2020
卷号：9
期号：11
页码：1-28
DOI：10.33448/rsd-v9i11.10433
出版社：Grupo de Pesquisa Metodologias em Ensino e Aprendizagem em Ciências
摘要：Drug delivery systems are constantly evolving and developing, as well as the search for promising and effective formulations for drug delivery. Computational simulation methods enable the development of complex systems, such as nanostructured lipid carriers (NLC), the understanding of interaction and dynamics between drug molecule and its transporter. In this work, aimed to simulate a NLC containing cupuassu fat triacylglycerols, carnauba wax and caprylic/capric acid triacylglycerol, stabilized with Tween 80 and Pluronic and ketoconazole enantiomer as drug was simulated. Initially, lipid mixtures were studied by Differential Scanning Calorimetry and X-ray diffraction. Subsequently, computational studies were carried out, among which Molecular Docking of ketoconazole to the lipid mixture and Molecular Dynamics of NLC system containing ketoconazole. From the results obtained it was possible to observe the main binding affinities of the drug and provide a better NLC formulation. It was also possible to propose a three-dimensional NLC model that was stable after molecular dynamics and ideal for future experimental studies.
其他摘要：Drug delivery systems are constantly evolving and developing, as well as the search for promising and effective formulations for drug delivery. Computational simulation methods enable the development of complex systems, such as nanostructured lipid carriers (NLC), the understanding of interaction and dynamics between drug molecule and its transporter. In this work, aimed to simulate a NLC containing cupuassu fat triacylglycerols, carnauba wax and caprylic/capric acid triacylglycerol, stabilized with Tween 80 and Pluronic and ketoconazole enantiomer as drug was simulated. Initially, lipid mixtures were studied by Differential Scanning Calorimetry and X-ray diffraction. Subsequently, computational studies were carried out, among which Molecular Docking of ketoconazole to the lipid mixture and Molecular Dynamics of NLC system containing ketoconazole. From the results obtained it was possible to observe the main binding affinities of the drug and provide a better NLC formulation. It was also possible to propose a three-dimensional NLC model that was stable after molecular dynamics and ideal for future experimental studies.
关键词：Computational simulation; Nanostructured lipid carrier; Cupuassu.
其他关键词：Computational simulation; Nanostructured lipid carrier; Cupuassu.