Theoretical Study on Methylated Resveratrol Analogues towards the Antioxidant Activity and Mechanisms: Understanding the Structure–Activity Relationship
Theoretically, the antioxidant properties of substances are usually evaluated by three working mechanisms, including H-atom transfer (HAT), single-electron transfer-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET). In this paper, the antioxidant activity of resveratrol...
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| Published in | Russian Journal of Physical Chemistry A Vol. 97; no. 6; pp. 1121 - 1127 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Moscow
Pleiades Publishing
01.06.2023
Springer Nature B.V |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0036-0244 1531-863X |
| DOI | 10.1134/S0036024423060171 |
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| Abstract | Theoretically, the antioxidant properties of substances are usually evaluated by three working mechanisms, including H-atom transfer (HAT), single-electron transfer-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET). In this paper, the antioxidant activity of resveratrol and methyl derivatives (1-4,4-methylresveratrol) in the gas phase and solvents were investigated by using density functional theory (DFT). Results show that 4'-OH is still the most crutical active site of resveratrol and its derivatives. The increased number of methyl groups can enhance the antioxidant activity of resveratrol. It was also found that in the gas phase and non-polar solvents, HAT was the dominant reaction mechanism. In polar solvents, SPLET is the dominant reaction mechanism. |
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| AbstractList | Theoretically, the antioxidant properties of substances are usually evaluated by three working mechanisms, including H-atom transfer (HAT), single-electron transfer-proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET). In this paper, the antioxidant activity of resveratrol and methyl derivatives (1-4,4-methylresveratrol) in the gas phase and solvents were investigated by using density functional theory (DFT). Results show that 4'-OH is still the most crutical active site of resveratrol and its derivatives. The increased number of methyl groups can enhance the antioxidant activity of resveratrol. It was also found that in the gas phase and non-polar solvents, HAT was the dominant reaction mechanism. In polar solvents, SPLET is the dominant reaction mechanism. |
| Author | Pei, Ling |
| Author_xml | – sequence: 1 givenname: Ling surname: Pei fullname: Pei, Ling email: peiling1201@163.com organization: Department of Chemical Engineering and Safety, Binzhou University |
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| Copyright | Pleiades Publishing, Ltd. 2023. ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2023, Vol. 97, No. 6, pp. 1121–1127. © Pleiades Publishing, Ltd., 2023. |
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| SubjectTerms | Antioxidants Chemical Kinetics and Catalysis Chemistry Chemistry and Materials Science Density functional theory Electron transfer Physical Chemistry Protons Reaction mechanisms Single electrons Solvents Vapor phases |
| Title | Theoretical Study on Methylated Resveratrol Analogues towards the Antioxidant Activity and Mechanisms: Understanding the Structure–Activity Relationship |
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