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The interaction mechanism between thyroxine-binding globulin (TBG) and three methoxylated polybrominated diphenyl ethers (MeO-PBDEs) was analyzed by steady-state fluorescence, ultraviolet-visible (UV-visible) spectroscopy, circular dichroism (CD), molecular docking and molecular dynamics simulation methods. The results of the molecular docking technique revealed that 2 0 -MeO-BDE-3, 5-MeO-BDE-47, and 3-MeO-BDE-100 combined with TBG at the active site. The steady-state fluorescence spectra displayed that MeO-PBDEs quenched the endogenous fluorescence of TBG through static quenching mechanism, and complex formation between MeO-PBDEs and TBG was further indicated by UV-vis spectroscopy. The thermodynamic quantities showed that the binding process is spontaneous, and the major forces responsible for the binding are hydrogen bonding and hydrophobic interactions, which are consistent with the results of molecular docking to a certain extent. The results of CD confirmed that the secondary structure of TBG was changed after combining with MeO-PBDEs. The dynamic simulation results illustrated that the protein structure is more compact and changes in the secondary structure of TBG after binding to MeO-PBDEs. Additionally, we also utilized the molecular mechanics/Poisson-Boltzmann surface area (MM-PBSA) method to analyze the binding free energy of TBG and MeO-PBDEs. The results suggest that van der Waals force plays an essential role in the combination.

Abstract. China has experienced rapid urbanization and rapid development of economy in the past decades, resulting in severe damage to the urban ecological environment, causing changes in the urban thermal environment and triggering the urban heat island effect. Moreover, the heat island effect has become a hot topic for scholars. The urban heat island effect refers to the phenomenon that the urban surface temperature is significantly higher than that of surrounding suburbs due to the interaction of man-made and natural. The city is considered to be the largest man-made ecosystem. Its heat island effect will not only change the growth habit of urban vegetation， but also affect the outer environment of urban buildings, it further influences human life and has a great negative impact on human health. Therefore, the study of the spatial-temporal variation characteristics of urban heat island effect and its influencing factors can provide data support for the environmental quality control and urban planning of local government departments. Based on the surface temperature remote sensing product data, we studied the spatial distribution characteristics of urban heat island effect in Wuhan from 2001 to 2013, by calculating the temperature difference between the highest and lowest temperatures and the average interval method for heat island classification. We conducted a trend analysis of vegetation cover from 2001 to 2013 initially explore the effects of vegetation cover n heat island effect. The results showed that: (1) From 2001 to 2013, the intensity of heat island in Wuhan was strong in the city center, weaker surrounding city center and the weakest in the suburbs; From 2001 to 2011, the intensity of heat island in Wuhan city was significantly weaken, among which Huangpi, Xinzhou, Jiangxia, Hannan and Caidian district were weaken, and the urban heat island effect of the city center was enhanced; From 2011 to 2013, the intensity of heat island in Wuhan city presented an increasing trend, among which Huangpi district, Xinzhou district and Caidian district were the most obvious, and the urban heat island effect was slightly weaken. (2) Between 2001 and 2013, the vegetation cover in Huangpi district and Xinzhou district increased significantly, and the vegetation cover in the downtown, Jiangxia district and Dongxihu district decreased significantly, corresponding to the urban heat island effect of Wuhan increased volatility. Our results showed that the spatial distribution of urban heat island effect in Wuhan city fluctuated with time during the study period, and the vegetation cover had a significant influence on it.

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