Hydrogen Bonds and n → π* Interactions in the Acetylation of Propranolol Catalyzed by
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
17 Aug 2021
17 Aug 2021
Historique:
received:
16
05
2021
accepted:
22
07
2021
entrez:
23
8
2021
pubmed:
24
8
2021
medline:
24
8
2021
Statut:
epublish
Résumé
Enzyme-substrate interactions play a crucial role in enzymatic catalysis. Quantum theory of atoms in molecules (QTAIM) calculations are extremely useful in computational studies of these interactions because they provide very detailed information about the strengths and types of molecular interactions. QTAIM also provides information about the intramolecular changes that occur in the catalytic reaction. Here, we analyze the enzyme-substrate interactions and the topological properties of the electron density in the enantioselective step of the acylation of (
Identifiants
pubmed: 34423207
doi: 10.1021/acsomega.1c02559
pmc: PMC8375099
doi:
Types de publication
Journal Article
Langues
eng
Pagination
20992-21004Informations de copyright
© 2021 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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