A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking

Mustafa Elik

doi:10.17776/csj.1513540

EN

A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking

Abstract

This study explores the antioxidant properties of myricetin, quercetin, and kaempferol using density functional theory (DFT) and molecular docking analyses. The findings of this study not only highlight the significant antioxidant potential of flavonoids and provide a foundation for potential clinical applications and future research aimed at optimizing their pharmacokinetic properties for therapeutic use. The optimized geometries of these flavonoids were determined through DFT calculations at the B3LYP/6-31G(d,p) level. Key electronic properties, such as total electronic energy (Eₜ), zero-point energy (ZPE), enthalpy (H), entropy (S), dipole moment (μ), and HOMO-LUMO energy gaps (ΔE_H-L), were computed to evaluate molecular stability and reactivity. Molecular docking with proteins 1HD2, 1RAU, 3FZS, and 3GRS revealed strong binding affinities, particularly for myricetin, which achieved docking scores of -5.330 with 1HD2 and -8.652 with 3GRS, indicating a high potential for antioxidant activity. ADME analyses demonstrated that kaempferol exhibited the most favorable pharmacokinetic profile, with a human oral absorption rate of 63.637% and compliance with Lipinski’s Rule of Five. Conversely, myricetin showed reduced bioavailability despite its strong binding affinity. This work emphasizes optimizing flavonoid pharmacokinetics to maximize their therapeutic potential while reinforcing their relevance in antioxidant therapy.

Keywords

Antioxidant activity, Density functional theory (DFT), Molecular docking, Flavonoids and pharmacokinetics (ADME

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Details

Primary Language

English

Subjects

Physical Organic Chemistry, Free Radical Chemistry, Computational Chemistry

Journal Section

Research Article

Authors

Mustafa Elik ^*
0000-0001-8245-4273
Türkiye

Publication Date

December 30, 2024

Submission Date

July 9, 2024

Acceptance Date

December 11, 2024

Published in Issue

Year 2024 Volume: 45 Number: 4

DOI

https://doi.org/10.17776/csj.1513540

IZ

https://izlik.org/JA84UG43SS

APA

Elik, M. (2024). A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking. Cumhuriyet Science Journal, 45(4), 740-749. https://doi.org/10.17776/csj.1513540

AMA

1.Elik M. A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking. CSJ. 2024;45(4):740-749. doi:10.17776/csj.1513540

Chicago

Elik, Mustafa. 2024. “A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking”. Cumhuriyet Science Journal 45 (4): 740-49. https://doi.org/10.17776/csj.1513540.

EndNote

Elik M (December 1, 2024) A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking. Cumhuriyet Science Journal 45 4 740–749.

IEEE

[1]M. Elik, “A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking”, CSJ, vol. 45, no. 4, pp. 740–749, Dec. 2024, doi: 10.17776/csj.1513540.

ISNAD

Elik, Mustafa. “A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking”. Cumhuriyet Science Journal 45/4 (December 1, 2024): 740-749. https://doi.org/10.17776/csj.1513540.

JAMA

1.Elik M. A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking. CSJ. 2024;45:740–749.

MLA

Elik, Mustafa. “A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking”. Cumhuriyet Science Journal, vol. 45, no. 4, Dec. 2024, pp. 740-9, doi:10.17776/csj.1513540.

Vancouver

1.Mustafa Elik. A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking. CSJ. 2024 Dec. 1;45(4):740-9. doi:10.17776/csj.1513540

As of 2026, Cumhuriyet Science Journal will be published in six issues per year, released in February, April, June, August, October, and December

Abstract

A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

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