Design and Evaluation of Selective Heterocyclic Antioxidant Compounds ID: 2019-051

This technology introduces heterocyclic compounds designed for high efficacy in antioxidant applications through selective hydrogen atom transfer mechanisms.

Technology Overview

The document details the design and evaluation of heterocyclic compounds predicted to be effective antioxidants, favoring hydrogen atom transfer (HAT) over single electron transfer (SET). The study verifies the effectiveness of these compounds through computational analyses, utilizing methods like G2, G4, G4MP2, and CBS-QB3, with a particular emphasis on the CBS-QB3 method for its efficiency and accuracy. One compound, 3-hydroxythiophene-2-carboxylic acid, was experimentally shown to possess antioxidant activity significantly surpassing that of known antioxidants.

Key Advantages

• Selectivity for hydrogen atom transfer (HAT) over single electron transfer (SET), enhancing antioxidant efficacy
• Exceptional radical scavenging capacity, outperforming known antioxidants such as alpha-tocopherol
• Computational analyses confirm the high effectiveness of the designed compounds
• One compound demonstrated experimental antioxidant activity 5

Problems Addressed

• Improves selectivity in antioxidant reactions, reducing undesirable reactions associated with SET
• Offers a potent alternative to existing antioxidants with higher efficacy and specificity
• Addresses the need for computationally efficient and accurate methods in antioxidant compound design

Market Applications

• Health supplements boasting enhanced antioxidant properties
• Oil additives to improve stability and shelf-life
• Pharmaceuticals designed for targeted oxidative stress mitigation

Additional Information

Technology ID: 2019-051
Sell Sheet: Download the Sell Sheet here
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Date Published: 28 March, 2025