Insights into the Inhibitory Mechanism of Viniferifuran on Xanthine Oxidase by Multiple Spectroscopic Techniques and Molecular Docking.
Insights into the Inhibitory Mechanism of Viniferifuran on Xanthine Oxidase by Multiple Spectroscopic Techniques and Molecular Docking.
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多重光谱技术和分子对接揭示Viniferifuran对黄嘌呤氧化酶的抑制机制
DOI：
10.3390/molecules27227730
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发表时间：
2022-11-10
期刊：
影响因子：
4.6
通讯作者：
Liao, Shang-Gao
中科院分区：
文献类型：
--
作者：
Yang, Yaxin;Chen, Qian;Ruan, Shiyang;Ao, Junli;Liao, Shang-Gao
研究了Viniferifuran对黄嘌呤转化为尿酸的关键酶--黄嘌呤氧化酶(XO)活性的抑制作用。酶动力学分析表明，维尼菲呋喃对XO呈典型的反竞争抑制作用，其IC50值为12.32μM(临床一线药物别嘌醇的IC50值为29.72μM)。FT-IR和CD数据分析表明，Viniferifuran可以诱导XO的构象变化，α-螺旋减少，β-Sheet、β-Turn和无规卷曲结构增加。分子对接分析表明，Viniferifuran通过很强的疏水作用(对于Ser1214、Val1011、Phe914、Phe1009、Leu1014和Phe649)和氢键(对于Asn768、Ser876和Tyr735)与位于XO活性腔内的氨基酸残基结合。这些发现表明，长春花呋喃可能是一种具有良好作用机制的XO抑制剂。
Viniferifuran was investigated for its potential to inhibit the activity of xanthine oxidase (XO), a key enzyme catalyzing xanthine to uric acid. An enzyme kinetics analysis showed that viniferifuran possessed a strong inhibition on XO in a typical anti-competitive manner with an IC50 value of 12.32 μM (IC50 for the first-line clinical drug allopurinol: 29.72 μM). FT-IR and CD data analyses showed that viniferifuran could induce a conformational change of XO with a decrease in the α-helix and increases in the β-sheet, β-turn, and random coil structures. A molecular docking analysis revealed that viniferifuran bound to the amino acid residues located within the activity cavity of XO by a strong hydrophobic interaction (for Ser1214, Val1011, Phe914, Phe1009, Leu1014, and Phe649) and hydrogen bonding (for Asn768, Ser876, and Tyr735). These findings suggested that viniferifuran might be a promising XO inhibitor with a favorable mechanism of action.
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