Effect of F, Cl, Br and I substitution on the BphB enzyme for the degradation of halogenated biphenyls, revealed by quantum and molecular mechanics
Effect of F, Cl, Br and I substitution on the BphB enzyme for the degradation of halogenated biphenyls, revealed by quantum and molecular mechanics
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通过量子和分子力学揭示 F、Cl、Br 和 I 取代对 BphB 酶降解卤代联苯的影响
DOI：
10.1007/s10311-019-00873-1
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发表时间：
2019-03
影响因子：
15.7
通讯作者：
Wenxing Wang
中科院分区：
文献类型：
--
作者：
Ruiming Zhang;Tao Zhuang;Qingzhu Zhang;Wenxing Wang
卤代联苯是一种世界性的持久性环境污染物。特别是，多氯联苯和多溴联苯一直在全球范围内用于工业目的，直到发现它们对人类具有高度毒性、致突变性和致癌性。因此，需要生态策略来去除卤代联苯，例如酶催化降解。本文用量子力学和分子力学方法研究了2，3-二氢-2，3-二羟基联苯-2，3-脱氢酶（BphB）4，4 ′-位F、Cl、Br或I取代对卤代联苯降解的影响。结果表明，除氯代联苯外，取代联苯的Boltzmann加权平均降解势垒均低于未取代联苯。活性位点附近残基的作用，例如，异亮氨酸89、天冬酰胺115、丝氨酸142、天冬酰胺143、脯氨酸184、甲硫氨酸187和苏氨酸189。
Halogenated biphenyls are worldwide persistent pollutants of great environmental concern. In particular, polychlorinated biphenyls and polybrominated biphenyls have been globally used for industrial purposes until they were found highly toxic, mutagenic and carcinogenic to humans. Therefore, ecological strategies to remove halogenated biphenyls, such as enzyme-catalyzed degradation, are needed. Here, we studied the effect of substitution of F, Cl, Br or I at the 4,4′-positions of 2,3-dihydro-2,3-dihydroxybiphenyl-2,3-dehydrogenase (BphB) on the degradation of halogenated biphenyls by quantum and molecular mechanics. Results show that Boltzmann-weighted average degradation barriers of substituted BphB are all lower than the unsubstituted biphenyl, except for chlorinated biphenyl. The roles of residues nearby the active site, e.g., isoleucine89, asparagine115, serine142, asparagine143, proline184, methionine187 and threonine189, were also investigated.
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影响因子：
3.1
作者：
Bhumika K. Sharma;D. R. Roy
通讯作者：
Bhumika K. Sharma;D. R. Roy
影响因子：
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作者：
G. Dannan;S. Sleight;S. Aust
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G. Dannan;S. Sleight;S. Aust
影响因子：
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通讯作者：
Thiel, W
影响因子：
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影响因子：
2.9
作者：
M. Vedadi;D. Barriault;M. Sylvestre;J. Powlowski
通讯作者：
M. Vedadi;D. Barriault;M. Sylvestre;J. Powlowski