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| 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 |
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| SALVADOR,RAQUEL R.S.; BELLO,MURILO L.; BARRETO,IGOR R.L.; VERA,MARIA A.F.; MURI,ESTELA M.F.; ALBUQUERQUE,SÉRGIO DE; DIAS,LUIZA R.S.. |
| ABSTRACT This paper reports the in vitro trypanocidal activity evaluation of new carbohydrazide derivatives from 3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine, substituted at C-6 position by phenyl, methyl or trifluoromethyl group. These compounds were evaluated in order to identify the antiparasitic profile against trypomastigote and amastigote forms of Trypanosoma cruzi. The 4-carbohydrazide derivatives presented different profiles of activity. In the investigation of the chemical structure influence in the trypanocidal activity, the results indicated there are large lipophilicity and volume differences among these derivatives. The complementarities of their stereoelectronic and physical-chemical aspects seem to be relevant for the biological activity... |
| Tipo: Info:eu-repo/semantics/article |
Palavras-chave: 1H-pyrazolo[3; 4-b]pyridine carbohydrazide derivatives biological activities trypanocidal activity molecular modeling. |
| Ano: 2016 |
URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652016000602341 |
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