Publicação
Self-assembly peptides for biomedical applications unravelled by molecular dynamics simulations
| Resumo: | This study is dedicated to unravelling the potential of Self-Assembled Peptides (SAP) in the realm of biotechnological applications. Peptides, characterized by their chemical versatility, cost-effectiveness, and customizable structures, serve as promising building blocks for self-assembly. The investigation focuses on Surfactant-Like Peptides (SLPs), highlighting their pivotal roles in the interface of oil-water systems. These systems are particularly advantageous due to their ability to facilitate efficient emulsification, making them highly relevant for applications on cosmetics and pharmaceutical applications. Molecular Dynamics (MD) simulations emerge as a key tool, providing insights into the molecular forces orchestrating the self-assembly of these peptides. The study’s core objective is to delve into the molecular-level structure, interactions, and properties of SAP, leveraging multiscale Molecular Modelling methods offered by GROningen MAchine for Chemical Simulations (GROMACS) and AlphaFold2. By doing so, the research aims to evaluate SLPs amphiphilic properties, their self-assembly dynamics, and their ability to stabilize emulsions and encapsulate hydrophobic phases, pushing the boundaries of nanomaterial design and expanding their application in both biomedical and industrial domains, including cosmetics. For that, 27 SLPs were analyzed, with MD simulations conducted using distinct Force Fields (FFs) to assess their self-assembly capabilities and nanostructure formation potential. Specifically, six SLPs — A6K, F6D, G10D2, KV6, L6D2, and V6K2 — were examined in water-oil systems with avocado and sunflower oils. The MD simulation results highlight the significant influence of peptide structure and profile on surfactant performance. These simulations demonstrate the ability of these SLPs to self-assemble at the oil-water interface, reduce interfacial tension, and promote emulsification, confirming their role as effective natural emulsifiers. |
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| Autores principais: | Braguês, Mariana Rochinha |
| Assunto: | Molecular Modelling Molecular Dynamics Surfactant-Like Peptides Biphasic Systems Nanomaterial Design GROMACS AlphaFold2 Modelagem Molecular Dinâmica Molecular Péptidos Tipo-Surfactante Sistemas Bifásicos Design de Nanomateriais |
| Ano: | 2024 |
| País: | Portugal |
| Tipo de documento: | dissertação de mestrado |
| Tipo de acesso: | acesso embargado |
| Instituição associada: | Universidade do Minho |
| Idioma: | inglês |
| Origem: | RepositóriUM - Universidade do Minho |
| Resumo: | This study is dedicated to unravelling the potential of Self-Assembled Peptides (SAP) in the realm of biotechnological applications. Peptides, characterized by their chemical versatility, cost-effectiveness, and customizable structures, serve as promising building blocks for self-assembly. The investigation focuses on Surfactant-Like Peptides (SLPs), highlighting their pivotal roles in the interface of oil-water systems. These systems are particularly advantageous due to their ability to facilitate efficient emulsification, making them highly relevant for applications on cosmetics and pharmaceutical applications. Molecular Dynamics (MD) simulations emerge as a key tool, providing insights into the molecular forces orchestrating the self-assembly of these peptides. The study’s core objective is to delve into the molecular-level structure, interactions, and properties of SAP, leveraging multiscale Molecular Modelling methods offered by GROningen MAchine for Chemical Simulations (GROMACS) and AlphaFold2. By doing so, the research aims to evaluate SLPs amphiphilic properties, their self-assembly dynamics, and their ability to stabilize emulsions and encapsulate hydrophobic phases, pushing the boundaries of nanomaterial design and expanding their application in both biomedical and industrial domains, including cosmetics. For that, 27 SLPs were analyzed, with MD simulations conducted using distinct Force Fields (FFs) to assess their self-assembly capabilities and nanostructure formation potential. Specifically, six SLPs — A6K, F6D, G10D2, KV6, L6D2, and V6K2 — were examined in water-oil systems with avocado and sunflower oils. The MD simulation results highlight the significant influence of peptide structure and profile on surfactant performance. These simulations demonstrate the ability of these SLPs to self-assemble at the oil-water interface, reduce interfacial tension, and promote emulsification, confirming their role as effective natural emulsifiers. |
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