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. All FMO analysis, mechanism, and kinetics studied suggested that compound luteolin (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. | Vietnam Journal of Science and Technology 59 1 2021 19-29 doi 2525-2518 59 1 15472 STUDIES ON THE ANTIOXIDANT ACTIVITY OF APIGENIN LUTEOLIN AND NEVADENSIN USING DFT Nguyen Trung Huy1 Nguyen Van Trang1 Nguyen Thi Xuyen1 Cao Thi Hong1 Vo Thi Kieu Anh1 Vu Quoc Thai1 Bui Van Cuong1 Tran Thi Thanh Van1 Nguyen Van Trang1 Tran Dai Lam1 Nguyen Thi Hoan2 Phan Thi Thuy3 Trinh Quang Dung1 1 Institute for Tropical Technology ITT Vietnam Academy of Science and Technology VAST 18 Hoang Quoc Viet Road Cau Giay District Ha Noi Viet Nam 2 Centre for Informatics and Computing Vietnam Academy of Science and Technology VAST 18 Hoang Quoc Viet Road Cau Giay District Ha Noi Viet Nam 3 School of Natural Sciences Education Vinh University 182 Le Duan Vinh Viet Nam Email dungtq84@ Received 8 September 2020 Accepted for publication 15 January 2021 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. All FMO analysis mechanism and kinetics studied suggested that compound luteolin 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. Keywords DFT flavonoids HAT SET-PT SPLET antioxidant. Classification numbers . 1. INTRODUCTION Free radicals such as hydroxy superoxide anion alkoxyl and peroxyl are harmful compounds in living organisms. They can attack biomolecules such as proteins lipids carbohydrates and nucleic acid and cause damages to tissues cell membranes and DNA 1 - 3 . Consequently these oxidative damages can result in various diseases such as asthma cardiovascular disease cancer and aging 4 - 6 . Flavonoids are naturally occurring compounds and classified as polyphenolic chemicals including two benzene rings and a pyrene ring. These compounds are widely distributed in foods This paper is .
