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<p>This study investigates the antioxidant properties of four novel <b>designed</b> melatonin derivatives (MT1–MT4) using computational chemistry to assess how structural modifications affect their free radical scavenging abilities. Density Functional Theory (DFT) calculations at the B3LYP/6–31 + G(d,p) level were used to examine three major antioxidant mechanisms: Hydrogen Atom Transfer (HAT), Single Electron Transfer–Proton Transfer (SET-PT), and Sequential Proton Loss Electron Transfer (SPLET). Key thermodynamic parameters, including Bond Dissociation Enthalpy (BDE), Ionization Potential (IP), Proton Affinity (PA), and Electron Transfer Enthalpy (ETE), were calculated in vacuum, water, and methanol. Molecular Electrostatic Potential (MEP) maps identified N–H and C = O groups as the main sites for radical scavenging. All derivatives demonstrated strong antioxidant activity, with effectiveness varying by solvent and mechanism. SPLET emerged as the most favorable pathway in polar solvents, while MT3 and MT4 showed enhanced activity via HAT due to favorable BDE values. Further analysis of topological features, spin density, and drug-likeness supports the potential of these melatonin derivatives as promising antioxidant therapeutics.</p>

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Antioxidant Mechanisms of Melatonin Derivatives via DFT: Insights into HAT, SET-PT, and SPLET Pathways

  • 期刊论文

  • 发表日期：

    2026年2月16日

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  • Yousif Hussein Azeez,
  • Rebaz Anwar Omer,
  • Karzan Mahmood Ahmed,
  • Dyari Mustafa Mamand,
  • Rebaz Obaid Kareem,
  • Lana Omer Ahmed

摘要

This study investigates the antioxidant properties of four novel designed melatonin derivatives (MT1–MT4) using computational chemistry to assess how structural modifications affect their free radical scavenging abilities. Density Functional Theory (DFT) calculations at the B3LYP/6–31 + G(d,p) level were used to examine three major antioxidant mechanisms: Hydrogen Atom Transfer (HAT), Single Electron Transfer–Proton Transfer (SET-PT), and Sequential Proton Loss Electron Transfer (SPLET). Key thermodynamic parameters, including Bond Dissociation Enthalpy (BDE), Ionization Potential (IP), Proton Affinity (PA), and Electron Transfer Enthalpy (ETE), were calculated in vacuum, water, and methanol. Molecular Electrostatic Potential (MEP) maps identified N–H and C = O groups as the main sites for radical scavenging. All derivatives demonstrated strong antioxidant activity, with effectiveness varying by solvent and mechanism. SPLET emerged as the most favorable pathway in polar solvents, while MT3 and MT4 showed enhanced activity via HAT due to favorable BDE values. Further analysis of topological features, spin density, and drug-likeness supports the potential of these melatonin derivatives as promising antioxidant therapeutics.