Binding interactions of halogenated bisphenol A with mouse PPAR alpha: In vitro investigation and molecular dynamics simulation
文献类型： 外文期刊
作者： Zhang, Jie 1 ; Li, Tiezhu 1 ; Wang, Tuoyi 1 ; Guan, Tianzhu 2 ; Yu, Hansong 3 ; Li, Zhuolin 1 ; Wang, Yongzhi 1 ; Wang, Y 1 ;
作者机构： 1.Jilin Acad Agr Sci, Inst Agr Resources & Environm, Changchun 130033, Jilin, Peoples R China
2.Jilin Univ, Coll Food Sci & Engn, Changchun 130062, Jilin, Peoples R China
3.Jilin Agr Univ, Coll Food Sci & Engn, Changchun 130118, Jilin, Peoples R China
关键词： Fluorescence polarization;Electrostatic potential;Molecular docking;Halogenated bisphenol A;Peroxisome proliferator-activated receptor alpha
期刊名称：TOXICOLOGY LETTERS （ 影响因子：4.372； 五年影响因子：4.372 ）
ISSN： 0378-4274
年卷期： 2018 年 283 卷
页码：
收录情况： SCI
摘要： The binding of bisphenol A (BPA) and its halogenated derivatives (halogenated BPAs) to mouse peroxisome proliferator-activated receptor alpha ligand binding domain (mPPAR alpha-LBD) was examined by a combination of in vitro investigation and in silico simulation. Fluorescence polarization (FP) assay showed that halogenated BPAs could bind to mPPAR alpha-LBD* as the affinity ligands. The calculated electrostatic potential (ESP) illustrated the different charge distributions of halogenated BPAs with altered halogenation patterns. As electron-attracting substituents, halogens decrease the positive electrostatic potential and thereby have a significant influence on the electrostatic interactions of halogenated BPAs with mPPAR alpha-LBD*. The docking results elucidated that hydrophobic and hydrogen-bonding interactions may also contribute to stabilize the binding of the halogenated BPAs to their receptor molecule. Comparison of the calculated binding energies with the experimentally determined affinities yielded a good correlation (R-2 = 0.6659) that could provide a rational basis for designing environmentally benign chemicals with reduced toxicities. This work can potentially be used for preliminary screening of halogenated BPAs.
- 相关文献
作者其他论文 更多>>
-
Increased topsoil depth required to support increased grain yield production in high density maize
作者：Zhang, Xiaolong;Kong, Yuanyuan;Shao, Xiwen;Geng, Yanqiu;Wang, Lichun;Wang, Yongjun;Zhang, Xiaolong;Kong, Yuanyuan;Lv, Yanjie;Yao, Fanyun;Cao, Yujun;Wang, Lichun;Wang, Yongjun
关键词：Grain yield; Harvest index; Root characteristics; Leaf area index; Net photosynthetic rate
-
Tillage effects on residue-derived carbon distribution among soil fractions in a Mollisol
作者：Zhang, Yan;Liang, Aizhen;Huang, Dandan;Zhang, Shaoqing;Zhang, Yang;Gao, Yan;Chen, Xuewen;Zhang, Shixiu;Gregorich, Edward G.;McLaughlin, Neil B.;Guo, Yafei;Wang, Yongjun;Zhang, Yang
关键词：Residue-derived carbon; Tillage practices; Physical and chemical fractions
-
Research Progress and Development Trends of Greenhouse Gas Emissions from Cereal-Legume Intercropping Systems
作者：Yao, Fanyun;Liu, Xiaodan;Cao, Yujun;Lv, Yanjie;Wei, Wenwen;Xu, Wenhua;Liu, Zhiming;Liang, Jie;Wang, Yongjun;Wu, Yang
关键词：bibliometric analysis; soil greenhouse gas emissions; crop residue retention; nitrogen fertilizer; tillage
-
Revolutionizing Maize Crop Productivity: The Winning Combination of Zigzag Planting and Deep Nitrogen Fertilization for Maximum Yield through Root-Shoot Ratio Management
作者：Zheng, Yongzhao;Yue, Yang;Ren, Hong;Gong, Xiangwei;Jiang, Ying;Qi, Hua;Zheng, Yongzhao;Yue, Yang;Li, Congfeng;Wang, Yongjun;Zhang, Hongyu
关键词：canopy structure; grain yield; nutrients; plant and row spacing; root morphology; leaf morphology; spring maize (Zea mays L.,)
-
A simple method for lodging resistance evaluation of maize in the field
作者：Yang, Jinsheng;Meng, Xiangzeng;Yang, Qinglong;Zheng, Peifeng;Shao, Xiwen;Wang, Yongjun;Wang, Lichun;Yang, Jinsheng;Wang, Yongjun;Wang, Lichun;Yang, Shuangyuan;Yang, Jinzhong;Li, Zhaoxia
关键词：maize; lodging resistance; tester; nondestructive evaluation; in situ; actual measured value; presumptive value
-
Estimation of maize straw production and appropriate straw return rate in China
作者：Liu, Wanmao;Liu, Guangzhou;Xie, Ruizhi;Ming, Bo;Wang, Keru;Xue, Jun;Li, Shaokun;Hou, Peng;Liu, Wanmao;Liu, Yuee;Yang, Yunshan;Guo, Xiaoxia;Wang, Yonghong;Zhao, Rulang;Zhang, Wenjie;Wang, Yongjun;Bian, Shaofeng;Ren, Hong;Zhao, Xiaoyan;Liu, Peng;Chang, Jianzhi;Zhang, Guohe;Liu, Jiayou;Yuan, Liuzheng;Zhao, Haiyan;Shi, Lei;Zhang, Lili;Yu, Lin;Gao, Julin;Yu, Xiaofang;Wang, Zhigang;Shen, Liguo;Ji, Ping;Yang, Shuzong;Zhang, Zhongdong;Xue, Jiquan;Wang, Xiuquan;Wang, Xiuquan;Lu, Tingqi;Dong, Benchun;Li, Gang;Ma, Baoxin;Li, Jinqin;Deng, Xiufeng;Liu, Yonghong;Yang, Qin;Jia, Chunlan;Chen, Xianping;Fu, Hua
关键词：Maize straw production; Straw return; Carbon input; Carbon emission; Soil carbon sequestration
-
Estimation of maize straw production and appropriate straw return rate in China
作者：Liu, Wanmao;Liu, Guangzhou;Xie, Ruizhi;Ming, Bo;Wang, Keru;Xue, Jun;Li, Shaokun;Hou, Peng;Liu, Wanmao;Liu, Yuee;Yang, Yunshan;Guo, Xiaoxia;Wang, Yonghong;Zhao, Rulang;Zhang, Wenjie;Wang, Yongjun;Bian, Shaofeng;Ren, Hong;Zhao, Xiaoyan;Liu, Peng;Chang, Jianzhi;Zhang, Guohe;Liu, Jiayou;Yuan, Liuzheng;Zhao, Haiyan;Shi, Lei;Zhang, Lili;Yu, Lin;Gao, Julin;Yu, Xiaofang;Wang, Zhigang;Shen, Liguo;Ji, Ping;Yang, Shuzong;Zhang, Zhongdong;Xue, Jiquan;Wang, Xiuquan;Wang, Xiuquan;Lu, Tingqi;Dong, Benchun;Li, Gang;Ma, Baoxin;Li, Jinqin;Deng, Xiufeng;Liu, Yonghong;Yang, Qin;Jia, Chunlan;Chen, Xianping;Fu, Hua
关键词：Maize straw production; Straw return; Carbon input; Carbon emission; Soil carbon sequestration
