本文選題：羥基化多溴聯(lián)苯醚 + 人血清白蛋白�。� 參考：《化學(xué)通報(bào)》2017年02期

【摘要】：利用分子模擬、熒光光譜、紫外吸收光譜等方法,研究了4-羥基-2,2’,3,4’-四溴二苯醚(4-OHBDE-42)與人血清白蛋白(HSA)的相互作用。三維熒光分析表明,4-OH-BDE-42的存在降低了HSA的熒光強(qiáng)度,且使HSA的微環(huán)境和構(gòu)象發(fā)生變化。熒光光譜和紫外吸收光譜顯示,4-OH-BDE-42與HSA結(jié)合后顯著猝滅了HSA的內(nèi)源性熒光,猝滅機(jī)制為靜態(tài)猝滅與非輻射能量轉(zhuǎn)移。結(jié)合常數(shù)Ka106L·mol-1,表明兩者的結(jié)合作用較強(qiáng),結(jié)合距離r為3.66nm。根據(jù)熱力學(xué)參數(shù)分析,ΔH0,ΔS0,即4-OH-BDE-42與HSA之間結(jié)合的主要作用力為疏水作用,這與分子對(duì)接、結(jié)合自由能分析結(jié)論一致。結(jié)合自由能貢獻(xiàn)分析表明,LYS199、GLU292、ARG257、ARG218、ALA291、HIS242為4-OH-BDE-42與HSA結(jié)合的關(guān)鍵氨基酸殘基。
[Abstract]:The interaction between 4-OHBDE-42 (4-OHBDE-42) and human serum albumin (HSA) was studied by molecular simulation, fluorescence spectra and UV absorption spectra. Three-dimensional fluorescence analysis showed that the presence of 4-OH-BDE-42 reduced the fluorescence intensity of HSA and changed the microenvironment and conformation of HSA. Fluorescence spectra and UV absorption spectra showed that 4-OH-BDE-42 significantly quenched the endogenous fluorescence of HSA after binding with HSA. The quenching mechanism was static quenching and non-radiative energy transfer. The binding constant Ka106L mol-1 indicates that the binding distance is 3.66 nm. According to thermodynamic parameter analysis, 螖 H _ 0, 螖 S _ 0, that is, the hydrophobic interaction between 4-OH-BDE-42 and HSA is the main force, which is consistent with the conclusion of molecular docking and binding free energy analysis. The combined free energy contribution analysis showed that LYS199GLU292AG257ALA291HIS242 was the key amino acid residue for the binding of 4-OH-BDE-42 and HSA.
【作者單位】： 桂林理工大學(xué)化學(xué)與生物工程學(xué)院廣西高校食品安全與檢測重點(diǎn)實(shí)驗(yàn)室?guī)r溶地區(qū)水污染控制與用水安全保障協(xié)同創(chuàng)新中心;
【基金】：國家自然科學(xué)基金項(xiàng)目(21267008) 廣西自然科學(xué)基金項(xiàng)目(2013GXNSFAA019034) 廣西高等學(xué)校高水平創(chuàng)新團(tuán)隊(duì)及卓越學(xué)者計(jì)劃項(xiàng)目(桂教人[2014]49號(hào))資助
【分類號(hào)】：R99;O657.3

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