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Context <p>Environmental exposure to redox-active metal oxides, such as CdO, Hg<sub>₂</sub>O, NiO, and PbO, presents a significant toxicological concern due to their environmental persistence and systemic bioaccumulation via inhalation, ingestion, and dermal routes. These metal oxides promote the excessive production of reactive oxygen species (ROS), disrupt antioxidant defense systems, and induce lipid peroxidation, mitochondrial dysfunction, and apoptosis within biological systems. Prolonged exposure contributes to cellular senescence and dysregulation of protective signaling pathways, ultimately leading to neurodegenerative, hepatic, renal, and cardiovascular diseases. Therefore, elucidating the molecular mechanisms underlying metal oxide–induced oxidative stress is essential for developing effective therapeutic strategies. Morin, a polyhydroxylated flavonol, exhibits potent antioxidant and metal-chelating properties due to its 4-keto and hydroxyl functional groups, making it a promising candidate for mitigating metal oxide toxicity.</p> Methods <p>Density functional theory (DFT) calculations were conducted in the gas phase using ORCA 6.0 at the B3LYP/def2-TZVPP level of theory, with the def2/J auxiliary basis and RI-J approximation. Geometry optimizations were performed using tight SCF convergence criteria with a maximum of 900 iterations, employing DIIS and SOSCF convergence schemes. Frequency calculations confirmed the absence of imaginary frequencies, indicating the presence of true minima. Chemcraft 1.8 was utilized to visualize and analyze the structural, electronic, and vibrational properties.</p>

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Density functional theory study of Morin coordination with redox-active metal oxides (CdO, PbO, Hg₂O, and NiO): structural, electronic, and vibrational insights into chelation behavior

  • 期刊论文

  • 发表日期：

    2026年5月13日

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  • Manohar Srinivas Naik R,
  • Venkatramana Reddy A.T.

摘要

Context

Environmental exposure to redox-active metal oxides, such as CdO, Hg₂O, NiO, and PbO, presents a significant toxicological concern due to their environmental persistence and systemic bioaccumulation via inhalation, ingestion, and dermal routes. These metal oxides promote the excessive production of reactive oxygen species (ROS), disrupt antioxidant defense systems, and induce lipid peroxidation, mitochondrial dysfunction, and apoptosis within biological systems. Prolonged exposure contributes to cellular senescence and dysregulation of protective signaling pathways, ultimately leading to neurodegenerative, hepatic, renal, and cardiovascular diseases. Therefore, elucidating the molecular mechanisms underlying metal oxide–induced oxidative stress is essential for developing effective therapeutic strategies. Morin, a polyhydroxylated flavonol, exhibits potent antioxidant and metal-chelating properties due to its 4-keto and hydroxyl functional groups, making it a promising candidate for mitigating metal oxide toxicity.

Methods

Density functional theory (DFT) calculations were conducted in the gas phase using ORCA 6.0 at the B3LYP/def2-TZVPP level of theory, with the def2/J auxiliary basis and RI-J approximation. Geometry optimizations were performed using tight SCF convergence criteria with a maximum of 900 iterations, employing DIIS and SOSCF convergence schemes. Frequency calculations confirmed the absence of imaginary frequencies, indicating the presence of true minima. Chemcraft 1.8 was utilized to visualize and analyze the structural, electronic, and vibrational properties.