A pipeline to evaluate the discrepant interactions between typical nitrogenous disinfection byproduct haloacetonitriles and human hemoglobin.
A pipeline to evaluate the discrepant interactions between typical nitrogenous disinfection byproduct haloacetonitriles and human hemoglobin.
复制标题
用于评估典型含氮消毒副产物卤代乙腈与人类血红蛋白之间差异相互作用的管道。
DOI：
10.1016/j.bpc.2022.106876
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发表时间：
2022-08
期刊：
影响因子：
--
通讯作者：
Wansong Zong
中科院分区：
文献类型：
--
作者：
Jiyuan Cui;Yixue Xu;Huiqun Yu;Zhe Lv;Jie Wang;Wansong Zong
为研究卤代乙腈（HANs）与人血红蛋白（Hb）的相互作用，建立了基于荧光光谱、质谱和分子对接的HANs与Hb相互作用研究管道。荧光光谱分析表明，HAN对Hb的荧光猝灭作用顺序为TCAN > DBAN > DCAN > IAN > BAN > CAN。HAN可以联合收割机到Hb的多个表面位点上，说明氢键和货车力。对含和不含HAN的血红蛋白进行的高分辨率质谱分析进一步证实了多种HAN-血红蛋白复合物的形成，且转化率不同。通过莫伊分子对接，筛选出HANs与血红蛋白之间的潜在结合位点及相关相互作用参数。通过分析候选相互作用参数与荧光猝灭常数/MS转化率之间的相关性，确定HANs的结合位点为Asp 126（α1/α2），Lys 127（α1/α2），结合方式为X → Asp 126（α1/α2），N → Lys 127（α1/α2）。通过这种方式，有效地评估了HAN和Hb之间的潜在相互作用。
To evaluate the interaction between haloacetonitriles (HANs) and human hemoglobin (Hb), a pipeline was established based on fluorescence spectra, mass spectra and molecular docking. Fluorescence spectra analysis showed the fluorescence of Hb was statically quenched by HANs in the sequence of TCAN > DBAN > DCAN > IAN > BAN > CAN. HANs could combine to multiple surface sites of Hb accounting for hydrogen bonds and van der Waals forces. The high-resolution mass spectra analysis for Hb with and without HANs further confirmed the formation of multiple HAN-Hb complexes with different conversion rates. With the assistance of MOE molecule docking, the potential combination sites and related interactions parameters between HANs and Hb were filtrated. By analyzing the correlations between the candidate interactions parameters and fluorescence quenching constants/MS conversion rates, the combination sites of HANs were fixed at Asp126 (α1/α2), Lys127 (α1/α2) in the form of hydrogen bonds X → Asp126 (α1/α2), N → Lys127 (α1/α2). In this way, the potential interactions between HANs and Hb were effectively evaluated.
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DOI：
10.1016/j.scitotenv.2020.140566
发表时间：
2020-07
期刊：
The Science of the total environment
影响因子：
--
作者：
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作者：
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作者：
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