Computational insights into the diverse mechanisms in cytochrome P450 2D6-mediated primaquine metabolism
Abstract
, highlighting the key role of the local electronic environment. Introducing exocyclic electron-withdrawing substituents to modulate the C5 electronic environment may represent a potential strategy for reducing the formation of the hemotoxic metabolite 5-hydroxyprimaquine. Collectively, these insights will advance the understanding of CYP2D6-mediated PQ metabolism and offer a theoretical foundation for the rational design of safer PQ derivatives with reduced hemotoxic potential.
Fields of Study & Subjects
Pharmacogenetics and Drug Metabolism
Malaria Research and Control
Drug-Induced Hepatotoxicity and Protection
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 15
- Pages
- 9668–9679
- Publication date
- 1 January 2026
- Language
- EN