Here, molecular docking simulation was used to predict and compare interactions between a recombinant Trametes sp. C30 laccase from Saccharomyces cerevisiae and four aflatoxins (AFB1 , AFB2 , AFG1 , and AFG2 ) 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 AFB1 >AFG2 >AFG1 >AFB2 . Simultaneously, it also demonstrated that aflatoxin B1 ， B2 ， G1 ， G2 may interact near the T1 copper center of the enzyme through H-bonds and hydrophobic interactions with amino acid residues His481 and Asn288; His481； 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 AFB1 , AFB2 , AFG1 , and AFG2 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 °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.

中文翻译：

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来自酿酒酵母的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

在这里，分子对接模拟用于预测和比较重组栓栓菌之间的相互作用。来自酿酒酵母的 C30 漆酶和四种黄曲霉毒素（AFB1、AFB2、AFG1 和 AFG2）以及它们在分子水平上的降解。对接模拟的计算结果表明，所测试的每种黄曲霉毒素均可与漆酶相互作用，结合能力为AFB1>AFG2>AFG1>AFB2。同时，也证明了黄曲霉毒素B1、B2、G1、G2可能通过H键和与氨基酸残基His481和Asn288的疏水相互作用在酶的T1铜中心附近相互作用；His481； Asn288和Asp230；His481 和 Asn288。在重组漆酶存在下进行体外生物降解试验。随着孵育时间从 12 小时增加到 60 小时，降解增加，AFB1、AFB2、AFG1 和 AFG2 获得的最大降解分别为 90.33%、74.23%、85.24% 和 87.58%。黄曲霉毒素的最大降解是在 30 °C 下，在 0.1 M 磷酸盐缓冲液，pH 5.7 中培养 48 小时后，用总活性为 3 U 的漆酶测定的。实验结果与漆酶对四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：在本研究中，漆酶对 B 和 G 系列黄曲霉毒素的降解效率是通过计算机模拟确定的，并通过体外实验进行验证。可为黄曲霉毒素降解相关酶的快速筛选提供参考。分别为 85.24% 和 87.58%。黄曲霉毒素的最大降解是在 30 °C 下，在 0.1 M 磷酸盐缓冲液，pH 5.7 中培养 48 小时后，用总活性为 3 U 的漆酶测定的。实验结果与漆酶对四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：在本研究中，漆酶对 B 和 G 系列黄曲霉毒素的降解效率是通过计算机模拟确定的，并通过体外实验进行验证。可为黄曲霉毒素降解相关酶的快速筛选提供参考。分别为 85.24% 和 87.58%。黄曲霉毒素的最大降解是在 30 °C 下，在 0.1 M 磷酸盐缓冲液，pH 5.7 中培养 48 小时后，用总活性为 3 U 的漆酶测定的。实验结果与漆酶对四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：在本研究中，漆酶对 B 和 G 系列黄曲霉毒素的降解效率是通过计算机模拟确定的，并通过体外实验进行验证。可为黄曲霉毒素降解相关酶的快速筛选提供参考。实验结果与漆酶对四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：在本研究中，漆酶对 B 和 G 系列黄曲霉毒素的降解效率是通过计算机模拟确定的，并通过体外实验进行验证。可为黄曲霉毒素降解相关酶的快速筛选提供参考。实验结果与漆酶对四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：在本研究中，漆酶对 B 和 G 系列黄曲霉毒素的降解效率是通过计算机模拟确定的，并通过体外实验进行验证。可为黄曲霉毒素降解相关酶的快速筛选提供参考。