Insight into the effect of ibuprofen on the permeability of the membrane: a molecular dynamic simulation study.
Ibuprofen
a non-steroidal anti-inflammatory drug
permeability of cell membrane
potential of mean force
side effects
umbrella sampling
Journal
Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176
Informations de publication
Date de publication:
20 Nov 2023
20 Nov 2023
Historique:
medline:
20
11
2023
pubmed:
20
11
2023
entrez:
20
11
2023
Statut:
aheadofprint
Résumé
Studying interactions between drugs and cell membranes is of great interest to designing novel drugs, optimizing drug delivery, and discerning drug mechanism action. In this study, we investigated the physical properties of the bilayer membrane model of POPC upon interaction with ibuprofen (IBU) using molecular dynamics simulations. The area per lipid (APL) was calculated to describe the effect of ibuprofen on the packing properties of the lipid bilayer. The APL was 0.58 nm Ibuprofen changes the physical properties of the membrane.Ibuprofen decreases the packing and intermolecular interaction at the hydrocarbon chain of lipids.Ibuprofen increases the permeability of water and hydrogen peroxide as reactive oxygen species (ROS).Results may shed light on the local cytotoxic side effects of ibuprofen.
Autres résumés
Type: plain-language-summary
(eng)
Ibuprofen changes the physical properties of the membrane.Ibuprofen decreases the packing and intermolecular interaction at the hydrocarbon chain of lipids.Ibuprofen increases the permeability of water and hydrogen peroxide as reactive oxygen species (ROS).Results may shed light on the local cytotoxic side effects of ibuprofen.
Identifiants
pubmed: 37982256
doi: 10.1080/07391102.2023.2283151
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM