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dc.contributor.author
Borosky, Gabriela Leonor
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dc.date.available
2018-10-12T17:35:29Z
dc.date.issued
2017-02-13
dc.identifier.citation
Borosky, Gabriela Leonor; Quantum-mechanical study on the catalytic mechanism of alkaline phosphatases; American Chemical Society; Journal of Chemical Information and Modeling; 57; 3; 13-2-2017; 540-549
dc.identifier.issn
1549-9596
dc.identifier.uri
http://hdl.handle.net/11336/62334
dc.description.abstract
Alkaline phosphatases (APs) catalyze the hydrolysis and transphosphorylation of phosphate monoesters. The catalytic mechanism was examined by quantum-mechanical calculations using an active-site model based on the X-ray crystal structure of the human placental AP. Free energies of activation and of reaction for the catalytic steps were evaluated for a series of aryl and alkyl phosphate esters, and the computational results were compared with experimental values available in the literature. Mechanistic observations previously reported in experimental works were rationalized by the present theoretical study, particularly regarding the difference in the rate-determining step between aryl and alkyl phosphates. The formation rate of the covalent phosphoserine intermediate followed a linear free energy relationship (LFER) with the pKa of the leaving group. This LFER, which could be experimentally determined only for less reactive alkyl phosphates, was verified by the present calculations to apply for the entire set of aryl and alkyl phosphate substrates. (Chemical Equation Presented).
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Enzymatic Catalysis
dc.subject
Alkaline Phosphatases
dc.subject
Quantum-Chemical Calculations
dc.subject
Catalytic Mechanism
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Quantum-mechanical study on the catalytic mechanism of alkaline phosphatases
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-10T15:46:44Z
dc.identifier.eissn
1549-960X
dc.journal.volume
57
dc.journal.number
3
dc.journal.pagination
540-549
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Borosky, Gabriela Leonor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.journal.title
Journal of Chemical Information and Modeling
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jcim.6b00755
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/acs.jcim.6b00755
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