Please use this identifier to cite or link to this item:
|Title:||Prediction model based on decision tree analysis for laccase mediators||Authors:||Medina, F.
Baratto, Maria Camilla
Alderete, J. B.
Vazquez Duhalt, R.
|Keywords:||Laccase mediators; pesticide transformation; prediction model; quantum-chemistry; SAR; Electron Paramagnetic Resonance; radical intermediates||Issue Date:||2013||Project:||None||Journal:||ENZYME AND MICROBIAL TECHNOLOGY||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, ionization energy, pKa, enthalpy of formation of radical and O-H bond dissociation energy (DO-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 C. 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.
|Appears in Collections:||Publications|
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.