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Prediction model based on decision tree analysis for laccase mediators

Paper ID Volume ID Publish Year Pages File Format Full-Text
17158 42647 2013 9 PDF Available
Title
Prediction model based on decision tree analysis for laccase mediators
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 (ɛ°), ionization energy (Ei), pKa, enthalpy of formation of radical (ΔfH), and OH 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 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.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► A Structure Activity Relationship study for laccase mediator systems was performed. ► Five quantum-chemical calculated molecular descriptors were used. ► Decision tree models were applied to predict the laccase-mediator performance. ► Mediator predictions were experimentally validated for pesticide transformation. ► Prediction model showed complete agreement with the obtained experimental results.

Keywords
Laccase mediators; Pesticide transformation; Prediction model; Quantum-chemistry; SAR; Electron paramagnetic resonance; Radical intermediates
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Publisher
Database: Elsevier - ScienceDirect
Journal: Enzyme and Microbial Technology - Volume 52, Issue 1, 10 January 2013, Pages 68–76
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us