|
| OLIVEIRA,SIMONE S.S.; BELLO,MURILO L.; RODRIGUES,CARLOS R.; AZEVEDO,PAULA L. DE; RAMOS,MARIA C.K.V.; AQUINO-NETO,FRANCISCO R. DE; FIAUX,SORELE B.; DIAS,LUIZA R.S.. |
| ABSTRACT This study presents the bioreduction of six β-ketoesters by whole cells of Kluyveromyces marxianus and molecular investigation of a series of 13 β-ketoesters by hologram quantitative structure-activity relationship (HQSAR) in order to relate with conversion and enantiomeric excess of β-stereogenic-hydroxyesters obtained by the same methodology. Four of these were obtained as (R)-configuration and two (S)-configuration, among them four compounds exhibited >99% enantiomeric excess. The β-ketoesters series LUMO maps showed that the β-carbon of the ketoester scaffold are exposed to undergo nucleophilic attack, suggesting a more favorable β-carbon side to enzymatic reduction based on adopted molecular conformation at the reaction moment. The HQSAR... |
| Tipo: Info:eu-repo/semantics/article |
Palavras-chave: Biocatalysis; Β-ketoesters; Β-hydroxyesters; HQSAR; Whole cell bioreduction. |
| Ano: 2017 |
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652017000401403 |
