Exploring the interactions of organic micropollutants with polyamide nanofiltration membranes: A molecular docking study

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 水污染控制实验室

	Exploring the interactions of organic micropollutants with polyamide nanofiltration membranes: A molecular docking study
	Liu, Yan-ling ; Xiao, Kang ; Zhang, Ai-qian ; Wang, Xiao-mao ; Yang, Hong-wei ; Huang, Xia ; Xie, Yuefeng F.
刊名	JOURNAL OF MEMBRANE SCIENCE
	2019-05-01
卷号	577 页码:285-293
关键词	Molecular docking Polyamide membrane Pharmaceutical Adsorption Binding energy
ISSN号	0376-7388
英文摘要	The solute-membrane interactions play an important role in adsorption and consequently rejection of trace organic compounds (TrOCs) by nanofiltration (NF) membranes, while the various specific interactions are yet to be identified and quantified. In this study, molecular docking was for the first time explored as a simulation and computation approach to elucidating the solute-membrane interactions. The binding modes between several pharmaceuticals (PhACs) and the polyamide (PA) material in different protonation/deprotonation states were simulated, and the specific interactions including hydrogen bonding, pi-pi stacking, pi-cation interaction and ionic bridge binding were identified. Binding energies consisting of van der Waals and electrostatic components were calculated by the Grid scoring of docking, which quantitatively confirmed the contributions of various interactions to the adsorption of PhACs onto the membrane. Regression analysis showed that the adsorbed amounts could be well described jointly by the binding energies and two molecular descriptors of PhACs (i.e., solubility (logS) and polarity (MR)), which depict the effects of solute-membrane and solute-water interactions, respectively. This study provided valuable information to better understanding the adsorption mechanisms which greatly affect the rejection of TrOCs by NF membranes.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/43249]
专题	生态环境研究中心_水污染控制实验室
作者单位	1.Chinese Acad Sci, State Key Lab Environm Chem & Ecotoxicol, Res Ctr Ecoenvironm Sci, Beijing 100085, Peoples R China 2.Tsinghua Univ, State Key Joint Lab Environm Simulat & Pollut Con, Sch Environm, Beijing 100084, Peoples R China 3.Penn State Univ, Environm Engn Programs, Middletown, PA 17057 USA 4.Univ Chinese Acad Sci, Coll Resources & Environm, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yan-ling,Xiao, Kang,Zhang, Ai-qian,et al. Exploring the interactions of organic micropollutants with polyamide nanofiltration membranes: A molecular docking study[J]. JOURNAL OF MEMBRANE SCIENCE,2019,577:285-293.
APA	Liu, Yan-ling.,Xiao, Kang.,Zhang, Ai-qian.,Wang, Xiao-mao.,Yang, Hong-wei.,...&Xie, Yuefeng F..(2019).Exploring the interactions of organic micropollutants with polyamide nanofiltration membranes: A molecular docking study.JOURNAL OF MEMBRANE SCIENCE,577,285-293.
MLA	Liu, Yan-ling,et al."Exploring the interactions of organic micropollutants with polyamide nanofiltration membranes: A molecular docking study".JOURNAL OF MEMBRANE SCIENCE 577(2019):285-293.