Characterization of interaction between scoparone and bovine serum albumin: spectroscopic and molecular docking methods.
Characterization of interaction between scoparone and bovine serum albumin: spectroscopic and molecular docking methods.
复制标题
表征斯科帕隆和牛血清白蛋白之间的相互作用：光谱和分子对接方法
DOI：
10.1039/c8ra04065f
复制
发表时间：
2018-07-16
期刊：
影响因子：
3.9
通讯作者：
Liu, Jianli
中科院分区：
文献类型：
--
作者：
Cao, Xiangyu;He, Yonglin;Liu, Dan;He, Yin;Hou, Xiao;Cheng, Ye;Liu, Jianli
滨蒿内酯是从传统中草药茵陈蒿中提取的一种主要生物活性物质。滨蒿内酯具有抗炎、抗肿瘤、保肝、抗氧化等作用。然而，滨蒿内酯与牛血清白蛋白（BSA）的结合作用仍然是未知的。因此，本研究利用光谱和分子对接方法，在模拟生理条件下（pH = 7.4），滨蒿内酯与BSA的结合相互作用进行了澄清。紫外-可见吸收光谱实验结果证实了滨蒿内酯-BSA复合物的形成。荧光实验结果表明，荧光猝灭机制为静态猝灭，结合过程为自发过程，主要由疏水相互作用驱动。在310 K时，结合位点的数目近似等于1，结合常数为6.79 × 105 mol L−1。用Förster非辐射能量转移理论计算了滨蒿内酯与BSA的结合距离（4.81 nm）。分子对接和位点标记竞争实验结果表明滨蒿内酯更可能定位于BSA的位点I。同步荧光光谱和圆二色谱实验结果表明滨蒿内酯通过与BSA的结合作用轻微改变了BSA的构象。这些结果将有助于了解滨蒿内酯在体内的药代动力学，包括滨蒿内酯的转运、分布、代谢和排泄。
Scoparone is a major biological active substance derived from the traditional Chinese herbal medicine called Artemisia capillaris. It has been confirmed that scoparone has anti-inflammatory, anti-tumor, hepatoprotective and antioxidant effects. However, the binding interaction of scoparone with bovine serum albumin (BSA) still remains unknown. Therefore, the present study was conducted to clarify the binding interaction of scoparone with BSA under simulated physiological conditions (pH = 7.4) by utilizing spectroscopic and molecular docking methods. The formation of the scoparone–BSA complex was identified by UV-vis absorption spectroscopy experiment results. The fluorescence experiment results revealed that the quenching mechanism was static quenching and the binding procedure was spontaneous mainly driven by hydrophobic interaction. At 310 K, the number of binding sites was approximately equal to 1 and the binding constant was 6.79 × 105 mol L−1. The binding distance (4.81 nm) between scoparone and BSA was determined by Förster's non-radiative energy transfer theory. Molecular docking and site marker competitive experiment results verified that scoparone was more likely to be located in site I of BSA. In addition, the results of synchronous fluorescence spectroscopy and circular dichroism spectroscopy experiments proved that scoparone slightly changed the conformation of BSA by binding interaction with BSA. These findings would be useful for understanding the pharmacokinetics of scoparone in vivo, including scoparone transport, distribution, metabolism and excretion.
登录
查看更多内容
影响因子：
8.8
作者：
Minic, Simeon;Stanic-Vucinic, Dragana;Velickovic, Tanja Cirkovic
通讯作者：
Velickovic, Tanja Cirkovic
影响因子：
8.8
作者：
Jahanban-Esfahlan, Ali;Panahi-Azar, Vahid
通讯作者：
Panahi-Azar, Vahid
DOI：
10.1016/j.jphotobiol.2016.12.029
发表时间：
2017-02-01
影响因子：
5.4
作者：
Lou, Yan-Yue;Zhou, Kai-Li;Shi, Jie-Hua
通讯作者：
Shi, Jie-Hua
DOI：
10.1016/j.jphotobiol.2017.06.037
发表时间：
2017-08-01
影响因子：
5.4
作者：
Lou, Yan-Yue;Zhou, Kai-Li;Pan, Dong-Qi
通讯作者：
Pan, Dong-Qi
影响因子：
8.8
作者：
Roy S;Nandi RK;Ganai S;Majumdar KC;Das TK
通讯作者：
Das TK