title: New cholic acid derivatives: Biocatalytic synthesis and molecular docking study.
abstract: A series of cholic acid derivatives was synthesized by enzyme catalysis. Eleven acetyl and ester derivatives of cholic acid, eight of them new compounds, were obtained through regioselective lipase-catalyzed reactions in very good to excellent yield. The influence of various reaction parameters in the enzymatic esterification, acetylation and alcoholysis reactions, such as enzyme source, alcohol or acylating agent: substrate ratio, enzyme: substrate ratio, solvent and temperature, was studied. Moreover, in order to shed light to cholic acid behavior in the enzymatic reactions, molecular docking of the lipase with cholic acid and some derivatives was carried out.
authors.affiliation: Laboratorio de Biocatálisis, Departamento de Química Orgánica y UMYMFOR, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, piso 3, C1428EGA Buenos Aires, Argentina.
authors.forename: M Antonela
authors.initials: MA
authors.lastname: Zígolo
authors.affiliation: Laboratorio de Biocatálisis, Departamento de Química Orgánica y UMYMFOR, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, piso 3, C1428EGA Buenos Aires, Argentina.
authors.forename: Guadalupe García
authors.initials: GG
authors.lastname: Liñares
authors.affiliation: Laboratorio de Biocatálisis, Departamento de Química Orgánica y UMYMFOR, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, piso 3, C1428EGA Buenos Aires, Argentina. Electronic address: alib@qo.fcen.uba.ar.
authors.forename: Alicia
authors.initials: A
authors.lastname: Baldessari
mesh_terms: D002793:Cholic Acids / Q000138:chemical synthesis* / Q000737:chemistry*; D008049:Lipase / Q000737:chemistry*
chemical_list: D002793:Cholic Acids; C093666:Lipozyme; D008049:Lipase
keywords: Cholic acid; Lipase-catalyzed; Molecular docking