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<p>Hydroxybenzoic acid (HBA), a non-flavonoid natural compound, plays a vital role in multiple areas owing to its anticancer potential, antioxidant properties and a range of other therapeutic applications. In this investigation, the antioxidant capacity of five HBA derivatives is theoretically evaluated using DFT/M06-2X/6-311G (d,p) protocol with the assistance of Gaussian 16 suite of programs. The computed results reveal the dihydroxybenzoic acid (DHBA) compounds such as 3,4DHBA and 2,5DHBA exhibit higher antioxidant activity in HAT (hydrogen atom transfer) and followed by SET-PT (single electron transfer-proton transfer) pathways and are confirmed via chemical descriptors. Further, topological analyses of electron localized function (ELF) and localized orbital locator (LOL) are carried out to examine the bonding interactions of the derivative compounds. Complementarily, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and fukui indices are used to investigate their reactive sites. In parallel, the drug-like performance of the compounds is evaluated based on their absorption, digestion, metabolism and excretion (ADME) profiles.</p>

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Theoretical perspective of the scavenging ability of five hydroxybenzoic acid derivatives against free radicals using DFT mode of study

  • 期刊论文

  • 发表日期：

    2025年9月24日

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  • Deepika Shanmugam,
  • Senthilkumar Krishnasamy,
  • Sadasivam Kandasamy

摘要

Hydroxybenzoic acid (HBA), a non-flavonoid natural compound, plays a vital role in multiple areas owing to its anticancer potential, antioxidant properties and a range of other therapeutic applications. In this investigation, the antioxidant capacity of five HBA derivatives is theoretically evaluated using DFT/M06-2X/6-311G (d,p) protocol with the assistance of Gaussian 16 suite of programs. The computed results reveal the dihydroxybenzoic acid (DHBA) compounds such as 3,4DHBA and 2,5DHBA exhibit higher antioxidant activity in HAT (hydrogen atom transfer) and followed by SET-PT (single electron transfer-proton transfer) pathways and are confirmed via chemical descriptors. Further, topological analyses of electron localized function (ELF) and localized orbital locator (LOL) are carried out to examine the bonding interactions of the derivative compounds. Complementarily, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and fukui indices are used to investigate their reactive sites. In parallel, the drug-like performance of the compounds is evaluated based on their absorption, digestion, metabolism and excretion (ADME) profiles.