Prediction model based on decision tree analysis for laccase mediators.
Enzyme Microb Technol
; 52(1): 68-76, 2013 Jan 10.
Article
en En
| MEDLINE
| ID: mdl-23199741
ABSTRACT
A Structure Activity Relationship (SAR) study for laccase mediator systems was performed in order to correctly classify different natural phenolic mediators. Decision tree (DT) classification models with a set of five quantum-chemical calculated molecular descriptors were used. These descriptors included redox potential (É°), ionization energy (E(i)), pK(a), enthalpy of formation of radical (Δ(f)H), and OH bond dissociation energy (D(O-H)). The rationale for selecting these descriptors is derived from the laccase-mediator mechanism. To validate the DT predictions, the kinetic constants of different compounds as laccase substrates, their ability for pesticide transformation as laccase-mediators, and radical stability were experimentally determined using Coriolopsis gallica laccase and the pesticide dichlorophen. The prediction capability of the DT model based on three proposed descriptors showed a complete agreement with the obtained experimental results.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Lacasa
/
Biocatálisis
Tipo de estudio:
Health_economic_evaluation
/
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Enzyme Microb Technol
Año:
2013
Tipo del documento:
Article
País de afiliación:
Chile