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 method was performed on the β-ketoesters derivatives separating them into those provided predominantly (R)- or (S)-β-hydroxyesters. The HQSAR models for both (R)- and (S)-configuration showed high predictive capacity. The HQSAR contribution maps suggest the importance of β-ketoesters scaffold as well as the substituents attached therein to asymmetric reduction, showing a possible influence of the ester group carbonyl position on the molecular conformation in the enzyme catalytic site, exposing a β-carbon side to the bioconversion to (S)- and (R)-enantiomers.
journal_name
An Acad Bras Ciencjournal_title
Anais da Academia Brasileira de Cienciasauthors
Oliveira SSS,Bello ML,Rodrigues CR,Azevedo PL,Ramos MCKV,Aquino-Neto FR,Fiaux SB,Dias LRSdoi
10.1590/0001-3765201720170118subject
Has Abstractpub_date
2017-07-01 00:00:00pages
1403-1415issue
3eissn
0001-3765issn
1678-2690pii
S0001-37652017005017104journal_volume
89pub_type
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