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 The antioxidant activity of tetrahydrofuran lignans from Anogeissus rivularis: theoretical insights into the radical scavenging activity and enzyme inhibition
Tác giả hoặc Nhóm tác giả: Quan V. Vo, * Nguyen Thi Hoa, Nguyen Minh Thong, Pham Cam Nam, Duong Tuan Quang, Nguyen Khoa Hien and Adam Mechler
Nơi đăng: New J. Chem.; Số: 1;Từ->đến trang: 52-58;Năm: 2023
Lĩnh vực: Khoa học công nghệ; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Novel tetrahydrofuran lignans (HFL) identified from Anogeissus rivularis showed potential antioxidant effects in previous studies, increasing the possibility of modifying these substances for medicinal use in illnesses associated with oxidative stress. A detailed analysis of these compounds' antioxidant activity is beneficial for medical uses. The capability of four HFL to scavenge radicals in polar (water at pH = 7.40) and nonpolar (gas phase and pentyl ethanoate solvent) media was examined in this work employing kinetic and thermodynamic models. In the polar medium, the hydroperoxyl radical trapping activity of HFL (the overall rate constants = 105 – 107 M-1s-1) is faster than that in the nonpolar media. In nonpolar environments, the FHT pathway is primarily responsible for the activity of these HFL; however, in the aqueous solution, the SET pathway is favored. According to the computed data, the hydroperoxyl radical trapping activity of HFL in the studied environments ranges from 2 > 3 ~ 4 > 1. Particularly, in the lipid and aqueous media, the scavenging of HOO• radicals by compound 2 is roughly 16 and 100 times greater than that of Trolox, respectively. The docking analysis revealed that the investigated compounds have a strong affinity for the CP450, MP, and NO enzymes, exhibiting favorable interactions with key amino acid residues. Thus tetrahydrofuran lignan 2 is, therefore, a promising natural antioxidant in the physiological environment.
ABSTRACT
Novel tetrahydrofuran lignans (HFL) identified from Anogeissus rivularis showed potential antioxidant effects in previous studies, increasing the possibility of modifying these substances for medicinal use in illnesses associated with oxidative stress. A detailed analysis of these compounds' antioxidant activity is beneficial for medical uses. The capability of four HFL to scavenge radicals in polar (water at pH = 7.40) and nonpolar (gas phase and pentyl ethanoate solvent) media was examined in this work employing kinetic and thermodynamic models. In the polar medium, the hydroperoxyl radical trapping activity of HFL (the overall rate constants = 105 – 107 M-1s-1) is faster than that in the nonpolar media. In nonpolar environments, the FHT pathway is primarily responsible for the activity of these HFL; however, in the aqueous solution, the SET pathway is favored. According to the computed data, the hydroperoxyl radical trapping activity of HFL in the studied environments ranges from 2 > 3 ~ 4 > 1. Particularly, in the lipid and aqueous media, the scavenging of HOO• radicals by compound 2 is roughly 16 and 100 times greater than that of Trolox, respectively. The docking analysis revealed that the investigated compounds have a strong affinity for the CP450, MP, and NO enzymes, exhibiting favorable interactions with key amino acid residues. Thus tetrahydrofuran lignan 2 is, therefore, a promising natural antioxidant in the physiological environment.
[ njc-fhl-2023.pdf ]
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