Molecular docking studies and in vitro degradation of four aflatoxins (AFB1, AFB2, AFG1, and AFG2) by a recombinant laccase from Saccharomyces cerevisiae
Molecular docking studies and in vitro degradation of four aflatoxins (AFB1, AFB2, AFG1, and AFG2) by a recombinant laccase from Saccharomyces cerevisiae
复制标题
酿酒酵母重组漆酶对四种黄曲霉毒素（AFB1、AFB2、AFG1和AFG2）的分子对接研究和体外降解
DOI：
10.1111/1750-3841.15106
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发表时间：
2020-03-27
影响因子：
3.9
通讯作者：
Sun, Baoguo
中科院分区：
文献类型：
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作者：
Liu, Yingli;Mao, Huijia;Sun, Baoguo
在这里，分子对接模拟被用来预测和比较重组Trametes sp.酿酒酵母的C30漆酶和四种黄曲霉毒素(AFB(1)、AFB(2)、AFG(1)和AFG(2))及其在分子水平上的降解。对接模拟计算结果表明，所测试的黄曲霉毒素均能与漆酶相互作用，结合能力为AFB(1)>；AFG(2)>；AFG(1)>；AFB(2)。同时也证明了黄曲霉毒素B-1？B-2？G(1)？G(2)与氨基酸残基His481和Asn288、His481(SIC)Asn288、Asp230、His481和Asn288可能通过氢键和疏水作用在酶的T1铜中心附近相互作用。在重组漆酶存在下，进行了体外生物降解试验。随着培养时间的延长，AFB(1)、AFB(2)、AFG(1)和AFG(2)的最大降解率分别为90.33%、74.23%、85.24%和87.58%。在0.1M磷酸盐缓冲液中，在30℃，pH 5.7的条件下，培养48小时，测定了黄曲霉毒素的最大降解率。实验结果与漆酶对4种黄曲霉毒素生物降解试验的对接计算结果一致。实际应用本研究通过计算机模拟测定了漆酶对B和G系列黄曲霉毒素的降解效率，并进行了体外实验验证。为黄曲霉毒素降解相关酶的快速筛选提供参考。
Here, molecular docking simulation was used to predict and compare interactions between a recombinant Trametes sp. C30 laccase from Saccharomyces cerevisiae and four aflatoxins (AFB(1), AFB(2), AFG(1), and AFG(2)) as well as their degradation at a molecular level. The computational result of docking simulation indicates that each of the aflatoxins tested can interact with laccase with a binding ability of AFB(1)>AFG(2)>AFG(1)>AFB(2). Simultaneously, it also demonstrated that aflatoxin B-1? B-2? G(1)? G(2) may interact near the T1 copper center of the enzyme through H-bonds and hydrophobic interactions with amino acid residues His481 and Asn288; His481(sic) Asn288, and Asp230; His481 and Asn288. Biological degradation test was performed in vitro in the presence of a recombinant laccase. Degradation increased as incubation time increased from 12 to 60 hr and the maximum degradation obtained for AFB(1), AFB(2), AFG(1), and AFG(2) was 90.33%, 74.23%, 85.24%, and 87.58%, respectively. Maximum degradation of aflatoxins was determined with a total activity 3 U laccase at 30 degrees C in 0.1 M phosphate buffer, pH 5.7 after 48-hr incubation. The experimental results are consistent with that of docking calculation on the biological degradation test of four aflatoxins by laccase.Practical Application In this study, the degradation efficiencies of laccase for B and G series of aflatoxins were determined by computer simulation and verified by performing in vitro experiments. It can provide reference for rapid screening of aflatoxin degradation-related enzymes.