重组漆酶降解黄曲霉毒素B1分子对接分析及产物结构解析

doi:10.7506/spkx1002-6630-20190623-260

食品科学 ›› 2019, Vol. 40 ›› Issue (24): 119-127.doi: 10.7506/spkx1002-6630-20190623-260

重组漆酶降解黄曲霉毒素B1分子对接分析及产物结构解析

刘英丽，毛慧佳，杨梓妍，万真，王静，孙宝国

（北京工商大学北京食品营养与人类健康高精尖创新中心，中国-加拿大食品营养与健康联合实验室（北京），北京市食品添加剂工程技术研究中心，北京 100048）

出版日期:2019-12-25 发布日期:2019-12-24
基金资助:
国家自然科学基金青年科学基金项目（31601564）；国家自然科学基金面上项目（31571940）；北京优秀人才培养资助青年拔尖团队项目（2016000026833TD01）；北京市属高校高水平教师队伍建设支持计划项目（IDHT20180506）

Molecular Docking Analysis of the Interaction between Recombinant Laccase and Aflatoxin B1 and Structural Elucidation of Degradation Products of Aflatoxin B1

LIU Yingli, MAO Huijia, YANG Ziyan, WAN Zhen, WANG Jing, SUN Baoguo

(Beijing Advanced Innovation Center for Food Nutrition and Human Health, China-Canada Joint Lab of Food Nutrition and Health (Beijing), Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing 100048, China)

Online:2019-12-25 Published:2019-12-24

摘要/Abstract

摘要： 以重组漆酶lac3基因同源性最高的3KW7作为模板进行同源模建，采用分子对接预测漆酶与黄曲霉毒素B1（aflatoxin B1，AFB1）的结合模式，结果显示漆酶与AFB1可以相互作用，氢键是其关键作用力，漆酶可用于黄曲霉毒素的降解。随后，通过实际的降解实验进行验证，响应面优化获得AFB1降解率最优的条件为底物AFB1 1 μg、孵育时间15 h、孵育温度34 ℃、酶活力2 U，降解率可达91.08%。在此条件下利用超高效液相色谱-飞行时间串联质谱分析AFB1降解产物结构，发现4 个主要降解产物，根据其二级质谱信息和精确分子质量，推测出降解产物的分子式分别为C16H22O4、C14H16N2O2、C7H12N6O和C24H30O6。

关键词: 黄曲霉毒素B1, 栓菌漆酶, 分子对接, 降解产物

Abstract: In the present research, 3KW7 with the highest homology to the laccase lac3 gene was selected as a template for homology modeling, and molecular docking was used to predict the binding mode of the recombinant laccase to aflatoxin B1 (AFB1). The results showed that the laccase and AFB1 could interact via hydrogen bond as the key force, indicating that it can be used for the degradation of AFB1. Using response surface methodology, the optimal conditions for degradation of AFB1 by the laccase were established as follows: substrate amount 1 μg, reaction time 15 h, temperature 34 ℃, and enzyme activity 2 U, and the maximum degradation rate of AFB1 of 91.08% was obtained under the optimized conditions. Four compounds in the degradation products of AFB1 were detected by ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). According to their secondary mass spectrometric information and exact molecular masses, the molecular formulas of the four compounds were postulated to be C16H22O4, C14H16N2O2, C7H12N6O and C24H30O6, respectively.

Key words: aflatoxin B1, laccase, molecular docking, degradation products

中图分类号:

TS201.6

刘英丽，毛慧佳，杨梓妍，万真，王静，孙宝国. 重组漆酶降解黄曲霉毒素B1分子对接分析及产物结构解析[J]. 食品科学, 2019, 40(24): 119-127.

LIU Yingli, MAO Huijia, YANG Ziyan, WAN Zhen, WANG Jing, SUN Baoguo. Molecular Docking Analysis of the Interaction between Recombinant Laccase and Aflatoxin B1 and Structural Elucidation of Degradation Products of Aflatoxin B1[J]. FOOD SCIENCE, 2019, 40(24): 119-127.

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重组漆酶降解黄曲霉毒素B1分子对接分析及产物结构解析

Molecular Docking Analysis of the Interaction between Recombinant Laccase and Aflatoxin B1 and Structural Elucidation of Degradation Products of Aflatoxin B1

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