Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT

Nguyen Trung Huy, Nguyen Van Trang, Nguyen Thi Xuyen, Cao Thi Hong, Vo Thi Kieu Anh, Vu Quoc Thai, Bui Van Cuong, Tran Thi Thanh Van, Nguyen Van Trang, Tran Dai Lam, Nguyen Thi Hoan, Phan Thi Thuy, Trinh Quang Dung
Author affiliations

Authors

  • Nguyen Trung Huy Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Nguyen Van Trang Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Nguyen Thi Xuyen Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Cao Thi Hong Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Vo Thi Kieu Anh Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Vu Quoc Thai Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Bui Van Cuong Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Tran Thi Thanh Van Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Nguyen Van Trang Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Tran Dai Lam Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Nguyen Thi Hoan Centre for Informatics and Computing, Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam
  • Phan Thi Thuy School of Natural Sciences Education, Vinh University,182 Le Duan, Vinh, VietNam
  • Trinh Quang Dung Institute for Tropical Technology (ITT), Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Road, Cau Giay District, Hanoi, Vietnam

DOI:

https://doi.org/10.15625/2525-2518/59/1/15472

Keywords:

DFT, flavonoids, HAT, SET-PT, SPLET, antioxindant

Abstract

The molecular properties of apigenin, luteolin and nevadensin which are three naturally flavonoid compounds have been studied theoretically by DFT method at 6-311++G(d,p) level. Both FMO analysis, mechanism, and kinetics studied suggested that compound Luteolin (compound 3) was a promising antioxidant agent. The results indicated that  HAT is thermodynamically preferred in the gas phase, and SPLET is the thermodynamically favorable pathway in methanol and water

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Published

15-01-2021

How to Cite

[1]
N. T. Huy, “Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT”, Vietnam J. Sci. Technol., vol. 59, no. 1, pp. 19–29, Jan. 2021.

Issue

Section

Natural Products

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