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 Tautomerism and antioxidant power of sulfur-benzo [h] quinoline: DFT and molecular docking studies
Tác giả hoặc Nhóm tác giả: Pham Cam Nam, Mai Van Bay, Quan V Vo, Adam Mechler, Nguyen Minh Thong
Nơi đăng: Journal of Molecular Liquids; Số: Volume 363;Từ->đến trang: 119908-119913;Năm: 2022
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
In this work, a systematic quantum chemical investigation of antiradical activity of sulfur-benzo[h]quinolone was performed in physiological environments. DFT analysis revealed that sulfur-benzo[h]quinolone exhibits strongly solvent-dependent tautomerism. The reactions of the tautomeric and different acid-base species toward hydroperoxyl (HOOradical dot) radical were considered following the formal hydrogen atom transfer (FHT) mechanism and the single electron transfer (SET) mechanism. It was found that the antioxidant activity of NH form in lipid medium is higher than that of the reference antioxidants Trolox and ascorbic acid with the rate constant k = 3.2 × 105 M−1s−1. Molecular docking analysis illustrated that sulfur-benzo[h]quinolone is also a potential inhibitor of the pro-oxidant action of cytochrome P450, myeloperoxidase, NADPH oxidase, and xanthine oxidase enzymes.
ABSTRACT
In this work, a systematic quantum chemical investigation of antiradical activity of sulfur-benzo[h]quinolone was performed in physiological environments. DFT analysis revealed that sulfur-benzo[h]quinolone exhibits strongly solvent-dependent tautomerism. The reactions of the tautomeric and different acid-base species toward hydroperoxyl (HOOradical dot) radical were considered following the formal hydrogen atom transfer (FHT) mechanism and the single electron transfer (SET) mechanism. It was found that the antioxidant activity of NH form in lipid medium is higher than that of the reference antioxidants Trolox and ascorbic acid with the rate constant k = 3.2 × 105 M−1s−1. Molecular docking analysis illustrated that sulfur-benzo[h]quinolone is also a potential inhibitor of the pro-oxidant action of cytochrome P450, myeloperoxidase, NADPH oxidase, and xanthine oxidase enzymes.
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