Electrochemical Properties of Substituted 2‐Methyl‐1, 4‐Naphthoquinones: Redox Behavior Predictions. Issue 8 (30th December 2014)

• Record Type: Journal Article
• Authors: Elhabiri, Mourad; Sidorov, Pavel; Cesar‐Rodo, Elena; Marcou, Gilles; Lanfranchi, Don Antoine; Davioud‐Charvet, Elisabeth; Horvath, Dragos; Varnek, Alexandre
• Is Part Of: Chemistry. Volume 21:Issue 8(2015)
• Page Start: 3415
• Page End: 3424
• Publication Date: 2014-12-30
• Subjects: chemoinformatics -- cyclic voltammetry -- electrochemistry -- redox chemistry -- structure–property relationships; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201403703
• Languages: English
• ISSNs: 0947-6539

Abstract

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 Abstract : Probing relationships : Electrochemical data on menadione derivatives were used to build a quantitative structure–property relationship (QSPR) predictive structure–redox potential model (see figure). This model is aimed to help chemists targeting their synthetic efforts towards analogues of desired redox properties, hence speeding up the research of targeted bioactive probes and allowing the complex relationships between oxidant properties and in vivo biological activities of potential new drug candidates to be deciphered.