title: Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions.
abstract: In the context of the investigation of drug-induced oxidative stress in parasitic cells, electrochemical properties of a focused library of polysubstituted menadione derivatives were studied by cyclic voltammetry. These values were used, together with compatible measurements from literature (quinones and related compounds), to build and evaluate a predictive structure-redox potential model (quantitative structure-property relationship, QSPR). Able to provide an online evaluation (through Web interface) of the oxidant character of quinones, the model is aimed to help chemists targeting their synthetic efforts towards analogues of desired redox properties.
authors.affiliation: Laboratoire de Chimie Bioorganique et Medicinale, UMR7509 CNRS-Université de Strasbourg, European School of Chemistry, Polymers and Materials (ECPM), 25 Rue Becquerel, F-67087 Strasbourg (France), Fax: (+33) 3-68-85-27-42.
authors.forename: Mourad
authors.initials: M
authors.lastname: Elhabiri
authors.forename: Pavel
authors.initials: P
authors.lastname: Sidorov
authors.forename: Elena
authors.initials: E
authors.lastname: Cesar-Rodo
authors.forename: Gilles
authors.initials: G
authors.lastname: Marcou
authors.forename: Don Antoine
authors.initials: DA
authors.lastname: Lanfranchi
authors.forename: Elisabeth
authors.initials: E
authors.lastname: Davioud-Charvet
authors.forename: Dragos
authors.initials: D
authors.lastname: Horvath
authors.forename: Alexandre
authors.initials: A
authors.lastname: Varnek
keywords: chemoinformatics; cyclic voltammetry; electrochemistry; redox chemistry; structure-property relationships