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Nanocapsule designs for antimicrobial resistance

Marzuoli, Irene ; Cruz, Carlos H. B ; Lorenz, Christian D ; Fraternali, Franca

Nanoscale, 2021-06, Vol.13 (23), p.1342-1355 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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  • Título:
    Nanocapsule designs for antimicrobial resistance
  • Autor: Marzuoli, Irene ; Cruz, Carlos H. B ; Lorenz, Christian D ; Fraternali, Franca
  • Assuntos: Amino acids ; Annuli ; Antimicrobial agents ; Distribution functions ; Drug resistance ; Hydrogen bonds ; Lipids ; Membranes ; Molecular dynamics ; Radial distribution ; Self-assembly ; Simulation ; Stability
  • É parte de: Nanoscale, 2021-06, Vol.13 (23), p.1342-1355
  • Notas: 10.1039/D0NR08146A
    Electronic supplementary information (ESI) available: Additional information on the capsules; alignment of Wild Type and modified β-annulus; radius of gyration of the capsules simulated; area per lipid, component density and lipidtail order of membrane simulations (no capsules); side chains/backbone hydrogen bonds for atomistic simulation of capzip capsule; radial distribution function of capzip and β-annulus capsules amino acids around bacterial membrane lipid moieties. See DOI
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
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  • Descrição: The pressing need of new antimicrobial products is growing stronger, particularly because of widespread antimicrobial resistance, endangering our ability to treat common infections. The recent coronavirus pandemic has dramatically highlighted the necessity of effective antibacterial and antiviral protection. This work explores at the molecular level the mechanism of action of antibacterial nanocapsules assembled in virus-like particles, their stability and their interaction with mammal and antimicrobial model membranes. We use Molecular Dynamics with force-fields of different granularity and protein design strategies to study the stability, self-assembly and membrane poration properties of these nanocapsules. Molecular modelling and simulations elucidate the characteristics of a potent antimicrobial capsule, allowing the design of a novel unit.
  • Editor: Cambridge: Royal Society of Chemistry
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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