ArticleSaudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society2020
Experimental and theoretical study on structure-tautomerism among edaravone, isoxazolone, and their heterocycles derivatives as antioxidants.
Article in Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed, 15 citations in OpenAlex.
- HR-MS Analysis of the Covalent Binding of Edaravone to 5-Formylpyrimidine Bases and a DNA Oligonucleotide Containing a 5-Formylcytidine Residue.Rapid communications in mass spectrometry : RCM · 2025Article
- Recent developments in the design of functional derivatives of edaravone and exploration of their antioxidant activities.Molecular diversity · 2025Review
- Synthesis and Characterization of Edaravone Analogues as Remyelinating Agents and Putative Mechanistic Probes.Molecules (Basel, Switzerland) · 2023Article
- Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations.Journal of molecular modeling · 2023Article
- Synthesis of 4-Aminopyrazol-5-ols as Edaravone Analogs and Their Antioxidant Activity.Molecules (Basel, Switzerland) · 2022Article
- Affinity of Antifungal Isoxazolo[3,4-Molecules (Basel, Switzerland) · 2020Article
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9 authors at 4 institutions in 2 countries.
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Abstract
Edaravone is a heterocyclic pyrazolone compound. It has pronounced effect against free radicals, however renal and hepatic disorders have been reported. Isoxazolones are considered bioisosteric analogues of pyrazolones and may have comparable properties. Thus, we investigated the structural and electronic influences for edaravone, isoxazolone, and their tautomers on antioxidant process. Structure and tautomerism study among edaravone, isoxazolone and their heterocycles derivatives were related to antioxidant mechanisms by using the hybrid DFT method B3LYP with the basis sets 6-31++G(2d,2p). The C-H tautomer was the most stable and energetically favored among them. Intramolecular N-H-N hydrogen bonds and polar medium were responsible for the low energy differences among all possible tautomers. N-H tautomers in both systems proved to be better antioxidant by SET (single electron transfer), while O-H tautomers were better antioxidant on HAT (homolytic hydrogen atom transfer) mechanism. Theoretical calculation showed that edaravone is more potent than phenylisoxazolone, however, both has similar antioxidant scavenging on experimental DPPH. The carbonyliminic system played a very important role in the antioxidant activity for both studied classes.
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