Penentuan Aktivitas Antioksidan Mirisetin, Quersetin Dan Kaempferol Berdasarkan Metode Semiempiris Austin Model (AM 1)
Keywords:
Mirisetin, Quersetin, Kaempferol, Semiempiris AM1, Antioksidan
Abstract
Research has been conducted on the determination of antioxidant activity using the parameters of Bond Dissociation Enthalpy (BDE), Single Electron Transfer-Proton Transfer (SET-PT), Proton Affinity (PA), and Electron Transfer Enthalpy (ETE) of myricetin, quercetin, and kaempferol compounds. Furthermore, through the geometric stages using the AM1 semi-empirical method. The results obtained showed that myricetin compounds have better antioxidant activity compared to quercetin and kaempferol compounds by considering the results of high BDE values, low SET-PT, high PA, and low ETE.
Downloads
Download data is not yet available.
References
[1] Y. Yao et al., �Preformulation studies of myricetin: A natural antioxidant flavonoid,� Pharmazie, vol. 69, no. 1, pp. 19�26, 2014, doi: 10.1691/ph.2014.3076.
[2] T. Wang, Q. Li, and K. Bi, �Bioactive flavonoids in medicinal plants?: Structure , activity and biological fate,� Asian J. Pharm. Sci., vol. 13, no. 1, pp. 12�23, 2018, doi: 10.1016/j.ajps.2017.08.004.
[3] J. Shin, H. Jung, A. Harikishore, O. Kwon, and H. Sup, �Biochemical and Biophysical Research Communications The flavonoid myricetin reduces nocturnal melatonin levels in the blood through the inhibition of serotonin N-acetyltransferase,� Biochem. Biophys. Res. Commun., vol. 440, no. 2, pp. 312�316, 2013, doi: 10.1016/j.bbrc.2013.09.076.
[4] Y. Hou, Y. Wang, X. Tan, Y. Wang, W. Li, and X. Li, �Investigating the Antioxidant Efficiency of Tea Flavonoid Derivatives: A Density Functional Theory Study,� Int. J. Mol. Sci., vol. 26, no. 6, pp. 1�14, 2025, doi: 10.3390/ijms26062587.
[5] K. C. Ong, �Biological Effects of Myricetin,� vol. 29, no. 2, pp. 121�126, 1997.
[6] S. A. d. S. Farias, K. M. L. Rocha, �. C. M. Nascimento, R. do C. C. de Jesus, P. R. Neres, and J. B. L. Martins, �Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro,� Int. J. Mol. Sci., vol. 24, no. 20, 2023, doi: 10.3390/ijms242015113.
[7] A. Ami? and D. Masti?�k Cagardov�, �A DFT Study on the Kinetics of HOO�, CH3OO�, and O2�? Scavenging by Quercetin and Flavonoid Catecholic Metabolites,� Antioxidants, vol. 12, no. 6, 2023, doi: 10.3390/antiox12061154.
[8] N. Sharma, S. Biswas, N. Al-Dayan, A. S. Alhegaili, and M. Sarwat, �Antioxidant role of kaempferol in prevention of hepatocellular carcinoma,� Antioxidants, vol. 10, no. 9, pp. 1�17, 2021, doi: 10.3390/antiox10091419.
[9] Q. V. Vo, P. C. Nam, M. Van Bay, N. M. Thong, N. D. Cuong, and A. Mechler, �Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans,� Sci. Rep., vol. 8, no. 1, pp. 1�10, 2018, doi: 10.1038/s41598-018-30860-5.
[10] A. Kowalska-Baron, �Theoretical Insight into Antioxidant Mechanism of Caffeic Acid Against Hydroperoxyl Radicals in Aqueous Medium at Different pH-Thermodynamic and Kinetic Aspects,� Int. J. Mol. Sci., vol. 25, no. 23, 2024, doi: 10.3390/ijms252312753.
[11] M. Van Bay et al., �Theoretical Study on the Antioxidant Activity of Natural Depsidones,� ACS Omega, vol. 5, no. 14, pp. 7895�7902, 2020, doi: 10.1021/acsomega.9b04179.
[12] M. Rials and M. E. T. H. Ods, �F la v o n o id ( My ric e tin , Qu e rc e tin , Ka e m p fe ro l , Lu te o lin , a n d Ap ig e n in ) Co n te n t o f Ed ible Tro p ic a l P la n ts.�
[13] M. Olszowy-Tomczyk and D. Wianowska, �Antioxidant Properties of Selected Flavonoids in Binary Mixtures�Considerations on Myricetin, Kaempferol and Quercetin,� Int. J. Mol. Sci., vol. 24, no. 12, 2023, doi: 10.3390/ijms241210070.
[14] R. Li, T. Du, J. Liu, A. J. A. Aquino, and J. Zhang, �Theoretical Study of O-CH3Bond Dissociation Enthalpy in Anisole Systems,� ACS Omega, vol. 6, no. 34, pp. 21952�21959, 2021, doi: 10.1021/acsomega.1c02310.
[15] A. Mili?evi?, �Flavonoid Oxidation Potentials and Antioxidant Activities-Theoretical Models Based on Oxidation Mechanisms and Related Changes in Electronic Structure,� Int. J. Mol. Sci., vol. 25, no. 9, pp. 1�13, 2024, doi: 10.3390/ijms25095011.
[16] A. H. Bakheit et al., �Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach,� Front. Chem., vol. 12, no. July, pp. 1�16, 2024, doi: 10.3389/fchem.2024.1443718.
[17] Y. Wang, C. Li, Z. Li, M. Moalin, G. J. M. de. Hartog, and M. Zhang, �Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids�An Overview,� Molecules, vol. 29, no. 11, 2024, doi: 10.3390/molecules29112627.
[2] T. Wang, Q. Li, and K. Bi, �Bioactive flavonoids in medicinal plants?: Structure , activity and biological fate,� Asian J. Pharm. Sci., vol. 13, no. 1, pp. 12�23, 2018, doi: 10.1016/j.ajps.2017.08.004.
[3] J. Shin, H. Jung, A. Harikishore, O. Kwon, and H. Sup, �Biochemical and Biophysical Research Communications The flavonoid myricetin reduces nocturnal melatonin levels in the blood through the inhibition of serotonin N-acetyltransferase,� Biochem. Biophys. Res. Commun., vol. 440, no. 2, pp. 312�316, 2013, doi: 10.1016/j.bbrc.2013.09.076.
[4] Y. Hou, Y. Wang, X. Tan, Y. Wang, W. Li, and X. Li, �Investigating the Antioxidant Efficiency of Tea Flavonoid Derivatives: A Density Functional Theory Study,� Int. J. Mol. Sci., vol. 26, no. 6, pp. 1�14, 2025, doi: 10.3390/ijms26062587.
[5] K. C. Ong, �Biological Effects of Myricetin,� vol. 29, no. 2, pp. 121�126, 1997.
[6] S. A. d. S. Farias, K. M. L. Rocha, �. C. M. Nascimento, R. do C. C. de Jesus, P. R. Neres, and J. B. L. Martins, �Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro,� Int. J. Mol. Sci., vol. 24, no. 20, 2023, doi: 10.3390/ijms242015113.
[7] A. Ami? and D. Masti?�k Cagardov�, �A DFT Study on the Kinetics of HOO�, CH3OO�, and O2�? Scavenging by Quercetin and Flavonoid Catecholic Metabolites,� Antioxidants, vol. 12, no. 6, 2023, doi: 10.3390/antiox12061154.
[8] N. Sharma, S. Biswas, N. Al-Dayan, A. S. Alhegaili, and M. Sarwat, �Antioxidant role of kaempferol in prevention of hepatocellular carcinoma,� Antioxidants, vol. 10, no. 9, pp. 1�17, 2021, doi: 10.3390/antiox10091419.
[9] Q. V. Vo, P. C. Nam, M. Van Bay, N. M. Thong, N. D. Cuong, and A. Mechler, �Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans,� Sci. Rep., vol. 8, no. 1, pp. 1�10, 2018, doi: 10.1038/s41598-018-30860-5.
[10] A. Kowalska-Baron, �Theoretical Insight into Antioxidant Mechanism of Caffeic Acid Against Hydroperoxyl Radicals in Aqueous Medium at Different pH-Thermodynamic and Kinetic Aspects,� Int. J. Mol. Sci., vol. 25, no. 23, 2024, doi: 10.3390/ijms252312753.
[11] M. Van Bay et al., �Theoretical Study on the Antioxidant Activity of Natural Depsidones,� ACS Omega, vol. 5, no. 14, pp. 7895�7902, 2020, doi: 10.1021/acsomega.9b04179.
[12] M. Rials and M. E. T. H. Ods, �F la v o n o id ( My ric e tin , Qu e rc e tin , Ka e m p fe ro l , Lu te o lin , a n d Ap ig e n in ) Co n te n t o f Ed ible Tro p ic a l P la n ts.�
[13] M. Olszowy-Tomczyk and D. Wianowska, �Antioxidant Properties of Selected Flavonoids in Binary Mixtures�Considerations on Myricetin, Kaempferol and Quercetin,� Int. J. Mol. Sci., vol. 24, no. 12, 2023, doi: 10.3390/ijms241210070.
[14] R. Li, T. Du, J. Liu, A. J. A. Aquino, and J. Zhang, �Theoretical Study of O-CH3Bond Dissociation Enthalpy in Anisole Systems,� ACS Omega, vol. 6, no. 34, pp. 21952�21959, 2021, doi: 10.1021/acsomega.1c02310.
[15] A. Mili?evi?, �Flavonoid Oxidation Potentials and Antioxidant Activities-Theoretical Models Based on Oxidation Mechanisms and Related Changes in Electronic Structure,� Int. J. Mol. Sci., vol. 25, no. 9, pp. 1�13, 2024, doi: 10.3390/ijms25095011.
[16] A. H. Bakheit et al., �Theoretical study of the antioxidant mechanism and structure-activity relationships of 1,3,4-oxadiazol-2-ylthieno[2,3-d]pyrimidin-4-amine derivatives: a computational approach,� Front. Chem., vol. 12, no. July, pp. 1�16, 2024, doi: 10.3389/fchem.2024.1443718.
[17] Y. Wang, C. Li, Z. Li, M. Moalin, G. J. M. de. Hartog, and M. Zhang, �Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids�An Overview,� Molecules, vol. 29, no. 11, 2024, doi: 10.3390/molecules29112627.
Published
2025-06-04
How to Cite
Azuxetullatif, A. (2025). Penentuan Aktivitas Antioksidan Mirisetin, Quersetin Dan Kaempferol Berdasarkan Metode Semiempiris Austin Model (AM 1). Jurnal Penelitian Dan Pengkajian Ilmiah Eksakta, 4(1), 105-109. https://doi.org/10.47233/jppie.v4i1.1977
Section
Articles
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under an Attribution 4.0 International (CC BY 4.0) that allows others to share � copy and redistribute the material in any medium or format and adapt � remix, transform, and build upon the material for any purpose, even commercially with an acknowledgment of the work's authorship and initial publication in this journal.
