QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach.

ABSTRACT: The alternative oxidase (AOX) is a monotopic diiron carboxylate protein that catalyses the oxidation of ubiquinol and the reduction of oxygen to water. Although a number of AOX inhibitors have been discovered, little is still known about the ligand-protein interaction and essential chemical characteristics of compounds required for a potent inhibition. Furthermore, owing to the rapidly growing resistance to existing inhibitors, new compounds with improved potency and pharmacokinetic properties are urgently required. In this study we used two computational approaches, ligand-protein docking and Quantitative Structure-Activity Relationships (QSAR) to investigate binding of AOX inhibitors to the enzyme and the molecular characteristics required for inhibition. Docking studies followed by prot

SUBMITTER: Rosell-Hidalgo A 

PROVIDER: S-EPMC7904559 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature