Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31-35) and Aβ(25-35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations.
Alzheimer’s disease
Cannabis
cannabidiol
metadynamics
molecular dynamics
Journal
ACS chemical neuroscience
ISSN: 1948-7193
Titre abrégé: ACS Chem Neurosci
Pays: United States
ID NLM: 101525337
Informations de publication
Date de publication:
17 02 2021
17 02 2021
Historique:
pubmed:
6
2
2021
medline:
22
6
2021
entrez:
5
2
2021
Statut:
ppublish
Résumé
In this work cannabidiol (CBD) was investigated as a possible drug against the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides with the help of atomistic molecular dynamics (MD) and well-tempered metadynamics simulations. Four interrelated mechanisms of possible actions of CBD are proposed from our computations. This implies that one mechanism can be a cause or/and a consequence of another. CBD is able to decrease the aggregation of peptides at certain concentrations of compounds in water. This particular action is more prominent for Aβ(25-35), since originally Aβ(31-35) did not exhibit aggregation properties in aqueous solutions. Interactions of CBD with the peptides affect secondary structures of the latter ones. Clusters of CBD are seen as possible adsorbents of Aβ(31-35) and Aβ(25-35) since peptides are tending to aggregate around them. And last but not least, CBD exhibits binding to
Identifiants
pubmed: 33544587
doi: 10.1021/acschemneuro.0c00692
pmc: PMC8023578
doi:
Substances chimiques
Amyloid beta-Peptides
0
Pharmaceutical Preparations
0
Cannabidiol
19GBJ60SN5
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
660-674Références
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