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Radical Autoxidation01:20

Radical Autoxidation

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The oxidation of an organic compound in the presence of air or oxygen is called autoxidation. For example, cumene reacts with oxygen to form hydroperoxide. Autoxidation involves initiation, propagation, and termination steps. Many organic compounds are susceptible to autoxidation—especially ethers in the presence of oxygen, which form hydroperoxides. Even though this reaction is slow, old ether bottles contain small amounts of peroxide, which leads to laboratory explosions during ether...
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The Supercomplexes in the Crista Membrane01:41

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The mitochondrial cristae membrane is the primary site for the oxidative phosphorylation (OXPHOS) process of energy conversion mediated through respiratory complexes I to V. These complexes have been widely studied for decades, and it has been proven that they form supramolecular structures called respiratory supercomplexes (SC). These higher-order complexes may be crucial in maintaining the biochemical structure and improving the physiological activity of the individual complexes while...
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Oxidation of Phenols to Quinones01:17

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In the presence of oxidizing agents, phenols are oxidized to quinones. Quinones can be easily reduced back to phenols using mild reducing agents. The electron-donating hydroxyl group enhances the reactivity of the aromatic ring, enabling oxidation of the ring even in the absence of an α hydrogen.
o-hydroxy phenols are oxidized to o-quinones and p-hydroxy phenols to p-quinones. Such redox reactions involve the transfer of two electrons and two protons. The reversible redox...
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Electron Transport Chain: Complex III and IV01:43

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During the electron transport chain, electrons from NADH and FADH2 are first transferred to complexes I and II, respectively. These two complexes then transfer the electrons to ubiquinol, which carries them further to complex III. Complex III passes the electrons across the intermembrane space to Cyt c, which carries them further to complex IV. Complex IV donates electrons to oxygen and reduces it to water. As electrons pass through complexes I, III, and IV, the energy released aids the pumping...
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Electron Transport Chain: Complex I and II01:46

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The mitochondrial electron transport chain (ETC) is the main energy generation system in the eukaryotic cells. However, mitochondria also produce cytotoxic reactive oxygen species (ROS) due to the large electron flow during oxidative phosphorylation. While Complex I is one of the primary sources of superoxide radicals, ROS production by Complex II is uncommon and may only be observed in cancer cells with mutated complexes.
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Oxidation and Reduction of Organic Molecules01:19

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Energy production within a cell involves many coordinated chemical pathways. Most of these pathways are combinations of oxidation and reduction reactions, which occur at the same time. An oxidation reaction strips an electron from an atom in a compound, and the addition of this electron to another compound is a reduction reaction. Because oxidation and reduction usually occur together, these pairs of reactions are called redox reactions.
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Antioxidants: The Chemical Complexity Behind a Simple Word.

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  • 1Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Ave. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A sección, Alcaldía Iztapalapa, 09310 Mexico City, Mexico.

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Computational tools can assess antioxidant potential beyond free radical scavenging, considering ADME, pH, and toxicity. New protocols, QM-ORSA and CADMA-Chem, aid in developing safer, effective antioxidants for oxidative stress-related diseases.

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Area of Science:

  • Computational chemistry and drug discovery.
  • Biochemistry and molecular toxicology.

Background:

  • Antioxidants counteract oxidative stress (OS) but require comprehensive evaluation beyond free radical scavenging.
  • Molecules can exhibit pro-oxidant or toxic effects, necessitating a deep understanding of their chemistry.
  • Existing methods often lack the scope to predict antioxidant activity (AOX) reliably.

Purpose of the Study:

  • To highlight the utility of computational tools in evaluating antioxidant potential.
  • To introduce novel protocols for a more holistic assessment of antioxidant activity.
  • To guide the development of safer and more effective antioxidant drug candidates.

Main Methods:

  • Focus on computational tools for assessing antioxidant activity (AOX).
  • Consideration of ADME properties, solvent/pH effects, and toxicity.
  • Development and application of QM-ORSA and CADMA-Chem protocols.

Main Results:

  • Computational tools provide insights into chemoprotective effects and potential risks.
  • Reactivity descriptors alone are insufficient; thermodynamics and kinetics are crucial.
  • QM-ORSA and CADMA-Chem protocols integrate diverse reaction mechanisms and environmental factors.

Conclusions:

  • Developed protocols offer a theoretical framework for investigating AOX and comparing with experimental data.
  • These tools can elucidate the behavior of known antioxidants and aid in designing new ones.
  • Comprehensive computational studies are essential for developing safe and efficacious antioxidants for OS-related diseases.