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甲状腺素(thyroid hormones,THs)干扰物(thyroid disrupting chemicals,TDCs)能与THs竞争甲状腺素转运蛋白(transthyretin,TTR)的结合位点而影响THs体内平衡.TDCs结构中的卤素基团是影响TDCs与TTR相互作用的关键性结构因子.本研究分析了卤代化合物与TTR的复合物结构和卤代化合物与TTR的相互作用势(logRP),发现卤键和卤氢键、诱导效应和疏水效应是影响有机卤化合物与TTR相互作用的关键因素.卤键(主要是卤氧键)和卤氢键的形成,增强了有机卤化合物与TTR的相互作用.对可电离化合物,诱导效应是卤素基团影响logRP大小的重要因素,疏水效应是卤素基团影响多溴联苯醚(PBDEs)等不可电离化合物与TTR相互作用的主要因素.
Thyroid hormones (THs) disruptors (TDCs) can affect THs homeostasis by competing with THs for the binding sites of transthyretin (TTR) And TTR interaction structure.This study analyzed the complex structure of halogenated compounds and TTR and the interaction potential (logRP) between halogenated compounds and TTR, found that the halogen bond and halogen hydrogen bond, the induction effect and the hydrophobic effect Is the key factor that affects the interaction between organohalogen compounds and TTR.The formation of halogen bonds (mainly oxyhalides) and hydrogen-hydrogen bonds enhances the interaction between organohalogen compounds and TTR.For ionizable compounds, the inducing effect is halogen The most important factor affecting the size of logRP is hydrophobicity, which is the major factor that affects the interaction of non-ionizable compounds such as polybrominated diphenyl ethers (PBDEs) with TTR.