Levobunolol-imprinted polymer: a theoretical study.
Density Functional Theory; Levobunolol
Molecularly imprinted polymer
Rational design
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
20 Oct 2023
20 Oct 2023
Historique:
received:
31
07
2023
accepted:
16
10
2023
medline:
1
11
2023
pubmed:
20
10
2023
entrez:
20
10
2023
Statut:
epublish
Résumé
Levobunolol is a β-blocker drug prescribed for the control and prevention of cardiovascular events, such as individuals with cardiac arrhythmia or a history of myocardial infarction. Creating a levobunolol-specific molecularly imprinted polymer (MIP) allows for enhanced selectivity, efficient sample preparation, controlled drug delivery, and improved sensing and detection capabilities. In this sense, the aim of this study was to obtain through DFT calculations the synthesis protocol of a MIP for levobunolol testing different functional monomers (FMs), solvents, and cross-linker agents (CLAs). The analysis of structural and energetic data led to the identification of the optimal MIP synthesis parameters, which involves the use of (trifluoromethyl)-arylic acid (TFMAA) as the functional monomer, toluene and chloroform as the solvents, and pentaerythritol triacrylate (PETRA) as the cross-linking agent. This rational design offers valuable insights for experimentalists seeking to efficiently synthesize a MIP for this important β-blocker drug. DFT calculations were conducted using the B97D functional along with the Pople's split valence 6-31G(d,p) basis set, which includes polarization functions on all atoms (B97D/6-31G(d,p)).
Identifiants
pubmed: 37861808
doi: 10.1007/s00894-023-05757-4
pii: 10.1007/s00894-023-05757-4
doi:
Substances chimiques
Polymers
0
Levobunolol
G6317AOI7K
Solvents
0
Molecularly Imprinted Polymers
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
346Informations de copyright
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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