Origin of Site Selectivity in Toluene Hydroxylation by Cytochrome P450 Enzymes.
J Org Chem
; 86(19): 13768-13773, 2021 10 01.
Article
em En
| MEDLINE
| ID: mdl-34533309
ABSTRACT
Computational studies are utilized to reveal factors that determine the site selectivity in toluene hydroxylation by cytochrome P450 enzymes (CYPs). The DFT-computed inherent barriers suggest that the priority of product formation is in the order of benzyl alcohol > ortho- ≈ para- > meta-cresol. However, the specific size and shape of the cavities at the active sites of different CYPs dramatically affect the binding orientation of toluene, and thus, the site selectivity can be reordered.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Tolueno
/
Sistema Enzimático do Citocromo P-450
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article