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<p>Antioxidants play an important role in both biological and industrial contexts by mitigating oxidative damage caused by free radicals. This review presents a comprehensive classification of both natural and synthetic antioxidants, and elucidates methodologies for the quantitative assessment of their radical-scavenging activity, with particular emphasis on computational approaches. Previous studies on antioxidants employing density functional theory (DFT) have been systematically reviewed and summarised. The principal mechanisms underlying antioxidant activity are revisited, namely hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), sequential proton loss electron transfer (SPLET), transition metal chelation (TMC), and radical adduct formation (RAF). Furthermore, the review highlights the diverse industrial applications of antioxidants, underscoring the relevance of both natural and synthetic variants in lessening oxidative degradation. Computational investigations of antioxidants also align with the United Nations Sustainable Development Goals (SDGs), particularly Goal 3 and Goal 12, by facilitating the design of safer and more effective protective agents, while promoting environmentally sustainable and resource-efficient strategies in materials development.</p>

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Decoding radical scavenging: a review of computational chemistry approaches to antioxidant mechanisms

  • 期刊论文

  • 发表日期：

    2025年10月15日

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  • A. M. Karthika,
  • Tiju Thomas,
  • Cyril Augustine

摘要

Antioxidants play an important role in both biological and industrial contexts by mitigating oxidative damage caused by free radicals. This review presents a comprehensive classification of both natural and synthetic antioxidants, and elucidates methodologies for the quantitative assessment of their radical-scavenging activity, with particular emphasis on computational approaches. Previous studies on antioxidants employing density functional theory (DFT) have been systematically reviewed and summarised. The principal mechanisms underlying antioxidant activity are revisited, namely hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), sequential proton loss electron transfer (SPLET), transition metal chelation (TMC), and radical adduct formation (RAF). Furthermore, the review highlights the diverse industrial applications of antioxidants, underscoring the relevance of both natural and synthetic variants in lessening oxidative degradation. Computational investigations of antioxidants also align with the United Nations Sustainable Development Goals (SDGs), particularly Goal 3 and Goal 12, by facilitating the design of safer and more effective protective agents, while promoting environmentally sustainable and resource-efficient strategies in materials development.