STUDIES ON THE ANTIOXIDANT ACTIVITY OF APIGENIN, LUTEOLIN AND NEVADENSIN USING DFT

Dung Trinh, Huy Trung, Xuyen Nguyen, Nguyễn Tráng, Hong Cao, Anh Vo, Thai Vu, Cuong Bui, Van Thanh, Lam Tran

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

Keywords


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

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DOI: https://doi.org/10.15625/2525-2518/59/1/15472 Display counter: Abstract : 138 views. PDF : 44 views.

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Bioteknologi Agrikultur

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Published by Vietnam Academy of Science and Technology