Medicinal Chemistry Meets Electrochemistry: Redox Potential in the Role of Endpoint or Molecular Descriptor in QSAR/QSPR
Language English Country Netherlands Media print
Document type Journal Article, Review
PubMed
32013846
DOI
10.2174/1389557520666200204121806
PII: MRMC-EPUB-104210
Knihovny.cz E-resources
- Keywords
- Computational chemistry, QSAR, QSPR, electrochemistry, electron transfer, medicinal chemistry,
- MeSH
- Anti-Bacterial Agents chemistry MeSH
- Antioxidants chemistry MeSH
- Antiprotozoal Agents chemistry MeSH
- Antiviral Agents chemistry MeSH
- Chemistry, Pharmaceutical * MeSH
- Quantitative Structure-Activity Relationship * MeSH
- Oxidation-Reduction MeSH
- Antineoplastic Agents chemistry MeSH
- Electron Transport MeSH
- Publication type
- Journal Article MeSH
- Review MeSH
- Names of Substances
- Anti-Bacterial Agents MeSH
- Antioxidants MeSH
- Antiprotozoal Agents MeSH
- Antiviral Agents MeSH
- Antineoplastic Agents MeSH
Many biochemical reactions are based on redox reactions. Therefore, the redox potential of a chemical compound may be related to its therapeutic or physiological effects. The study of redox properties of compounds is a domain of electrochemistry. The subject of this review is the relationship between electrochemistry and medicinal chemistry, with a focus on quantifying these relationships. A summary of the relevant achievements in the correlation between redox potential and structure, therapeutic activity, resp., is presented. The first part of the review examines the applicability of QSPR for the prediction of redox properties of medically important compounds. The second part brings the exhaustive review of publications using redox potential as a molecular descriptor in QSAR of biological activity. Despite the complexity of medicinal chemistry and biological reactions, it is possible to employ redox potential in QSAR/QSPR. In many cases, this electrochemical parameter plays an essential but rarely absolute role.
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