Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation.
External electric field
Molecular dynamics simulations
Paclitaxel (PTX)
Silicene nanosheet (SNS)
Journal
Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237
Informations de publication
Date de publication:
07 2021
07 2021
Historique:
received:
08
01
2021
revised:
14
04
2021
accepted:
15
04
2021
pubmed:
23
5
2021
medline:
2
7
2021
entrez:
22
5
2021
Statut:
ppublish
Résumé
In order to examine the adsorption mechanisms of paclitaxel (PTX) on silicene nanosheet (SNS) molecular dynamics (MD) simulations are carried out. The MD outcomes show that the adsorption of PTX on the pristine SNS is exothermic and spontaneous. The interaction between the PTX molecule and the pristine SNS is mainly due to the formation of π-π interactions through their aromatic rings, which are supplemented by X-π (X = N-H, C-H, and CO) interactions. Upon functionalization of SNS by Polyethylenimine (PEI), drug molecules prefer to bind to the nanocarrier instead of the polymer. In the functionalized SNS (f-SNS), the binding energy of the drug with the nanocarrier becomes stronger in comparison to the SNS case (E
Identifiants
pubmed: 34022539
pii: S1093-3263(21)00099-1
doi: 10.1016/j.jmgm.2021.107930
pii:
doi:
Substances chimiques
Antineoplastic Agents
0
Polyethyleneimine
9002-98-6
Paclitaxel
P88XT4IS4D
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
107930Informations de copyright
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