Molecular Dynamics for Antimicrobial Peptide Discovery.
Infect Immun
; 89(4)2021 03 17.
Article
en En
| MEDLINE
| ID: mdl-33558318
ABSTRACT
Although antimicrobial resistance is an increasingly significant public health concern, there have only been two new classes of antibiotics approved for human use since the 1960s. Understanding the mechanisms of action of antibiotics is critical for novel antibiotic discovery, but novel approaches are needed that do not exclusively rely on experiments. Molecular dynamics simulation is a computational tool that uses simple models of the atoms in a system to discover nanoscale insights into the dynamic relationship between mechanism and biological function. Such insights can lay the framework for elucidating the mechanism of action and optimizing antibiotic templates. Antimicrobial peptides represent a promising solution to escalating antimicrobial resistance, given their lesser tendency to induce resistance than that of small-molecule antibiotics. Simulations of these agents have already revealed how they interact with bacterial membranes and the underlying physiochemical features directing their structure and function. In this minireview, we discuss how traditional molecular dynamics simulation works and its role and potential for the development of new antibiotic candidates with an emphasis on antimicrobial peptides.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Péptidos Catiónicos Antimicrobianos
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Proteínas Citotóxicas Formadoras de Poros
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Descubrimiento de Drogas
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Simulación de Dinámica Molecular
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Antibacterianos
Tipo de estudio:
Systematic_reviews
Límite:
Humans
Idioma:
En
Año:
2021
Tipo del documento:
Article