In this thesis work, the possible effects on the fibrillar structure of beta-amyloid due to the presence of nanoplastics were investigated. Through molecular dynamics simulations (MD), through softwares such as VMD, NAMD and Gromacs, it was possible to study protein-nanoplastic interactions in a time range of 100 ns - 10 us. Starting from an atomistic analysis, which involved the creation of “ad hoc“ models for nanoplastics, coarse-grain simulations were later applied, in order to investigate a more extensive time scale. As hypothesized and previously validated in the literature, changes in the structure and stability of the protein have been found. In parallel, attempts were made in laboratory to synthesize nanospheric samples of polystyrene, using as a reference different preparations from the literature. The aim of this research is to obtain PS nanoparticles suitable for a subsequent in vitro analysis of the influence of nanoplastics on proteins and cultures of neural cells of animal origin. The results obtained are close to the intended purpose, although the sample sizes are still far from the ones desired.
In questo lavoro di tesi si vanno ad indagare i possibili effetti sulla struttura fibrillare di amiloidi-beta dovuti alla presenza di nanoplastiche. Attraverso simulazioni di dinamica molecolare (MD, mediante softwares quali VMD, NAMD e Gromacs, è stato possibile studiare le possibili interazioni proteina-nanoplastica in un range temporale di 100 ns - 10 us. Partendo da un'analisi atomistica, che ha implicato la creazione di modelli ad hoc per le nanoplastiche, si è successivamente passati a simulazioni in coarse-grain per poter indagare una scala temporale più estesa. Come ipotizzato e precedentemente validato in letteratura, sono stati riscontrati cambiamenti nella struttura e nella stabilità della proteina. Parallelamente, sono stati realizzati tentativi di sintesi chimica di campioni nanosferici di polistirene, sfruttando come riferimento diverse preparazioni da letteratura. L'obiettivo di questa ricerca consiste nell'ottenere nanoparticelle di PS adeguate ad una successiva analisi in vitro dell'influenza delle nanoplastiche su proteine e colture di cellule neurali di origine animale. I risultati ottenuti si avvicinano allo scopo prefissato, nonostante le dimensioni dei campioni risultino ancora lontane da quelle desiderate.
The effect of nanoplastics over ABeta-42 fibrillary structure : an in silico analysis and in vitro synthesis of polystyrene nanoparticles
Lauber, Elizabeth
2020/2021
Abstract
In this thesis work, the possible effects on the fibrillar structure of beta-amyloid due to the presence of nanoplastics were investigated. Through molecular dynamics simulations (MD), through softwares such as VMD, NAMD and Gromacs, it was possible to study protein-nanoplastic interactions in a time range of 100 ns - 10 us. Starting from an atomistic analysis, which involved the creation of “ad hoc“ models for nanoplastics, coarse-grain simulations were later applied, in order to investigate a more extensive time scale. As hypothesized and previously validated in the literature, changes in the structure and stability of the protein have been found. In parallel, attempts were made in laboratory to synthesize nanospheric samples of polystyrene, using as a reference different preparations from the literature. The aim of this research is to obtain PS nanoparticles suitable for a subsequent in vitro analysis of the influence of nanoplastics on proteins and cultures of neural cells of animal origin. The results obtained are close to the intended purpose, although the sample sizes are still far from the ones desired.File | Dimensione | Formato | |
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https://hdl.handle.net/10589/183573