A molecular modelling study to rationalize the regioselectivity in acylation of flavonoid glycosides catalyzed by Candida antarctica lipase B

Journal of Molecular Catalysis B: Enzymatic

Volumn 59, Issue 1-3, 2009, Pages 96-105

  De Oliveira, Eduardo B ^a   Humeau, Catherine ^a   Chebil, Latifa ^a   Maia, Elaine R ^b   Dehez, François ^c   Maigret, Bernard ^d   Ghoul, Mohamed ^a   Engasser, Jean Marc ^a  

^a UNIVERSITÉ DE LORRAINE   (France)

^b UNIVERSITY OF BRASILIA   (Brazil)

^c CNRS   (France)

^d LORIA   (France)

Author keywords

Candida antarctica lipase B; Docking; Flavonoid acylation; Molecular modelling; Regioselectivity

Indexed keywords

ATOMIC LEVELS; BINDING MODES; BINDING POCKETS; CANDIDA ANTARCTICA LIPASE B; CATALYTIC CAVITIES; CLASSICAL FORCE FIELDS; DOCKING PROCEDURES; EXPERIMENTAL DATUM; FLAVONOID ACYLATION; FLAVONOID GLYCOSIDES; FLAVONOIDS; HYDROGEN BOND INTERACTIONS; HYDROPHOBIC INTERACTIONS; HYDROXYL GROUPS; MOLECULAR MODELLING; MONTE CARLO; OXYANION HOLES; REGIO-SELECTIVE; SERINE RESIDUES; THREE PARAMETERS;

ACETYLATION; ACYLATION; ALCOHOLS; AMINO ACIDS; BINDING ENERGY; BINDING SITES; COMPLEXATION; DOCKING; ESTERS; GLUCOSE; HYDROGEN; HYDROGEN BONDS; HYDROPHOBICITY; ISOMERS; REGIOSELECTIVITY; SUGAR (SUCROSE);

MOLECULAR MODELING;

AGLYCONE; FLAVONOID; FLAVONOID GLYCOSIDE; HISTIDINE; HYDROXYL GROUP; ISOQUERCITRIN; LIPASE B; RUTOSIDE; SERINE; SUGAR;

ACETYLATION; ACYLATION; ARTICLE; CANDIDA ANTARCTICA; CATALYSIS; ENZYME SUBSTRATE; HYDROGEN BOND; MOLECULAR MODEL; MONTE CARLO METHOD; NONHUMAN;

CANDIDA ANTARCTICA;

EID: 64649091106     PISSN: 13811177     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcatb.2009.01.011     Document Type: Article

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