Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers

doi:10.1039/d3an02154h

	Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers
	Liu, Aohua 1,2,3; Liu, Zhe 2,3; Liang, Rongning 2,3; Qin, Wei 2,3,4,5
刊名	ANALYST
	2024-01-24
页码	8
ISSN号	0003-2654
DOI	10.1039/d3an02154h
通讯作者	Liang, Rongning(rnliang@yic.ac.cn) ; Qin, Wei(wqin@yic.ac.cn)
英文摘要	Carrier-based polymeric membrane potentiometric sensors are an ideal tool for detecting ionic species. However, in the fabrication of these sensors, the screening of carriers still relies on empirical trial- and error-based optimization, which requires tedious and time-consuming experimental verification. In this work, computer-aided screening of carriers is applied in the preparation of polymeric membrane potentiometric sensors. Molecular docking is used to study the host-guest interactions between receptors and targets. Binding energies are employed as the standard to screen the appropriate carrier. As a proof-of-concept experiment, the antibiotic ciprofloxacin is selected as the target model. A series of supramolecular macrocyclic receptors including cyclodextrins, cucurbiturils and calixarenes are chosen as potential receptors. The proposed sensor based on the receptor calix[4]arene screened by molecular docking shows a lower detection limit of 0.5 mu mol L-1 for ciprofloxacin. It can be expected that the proposed computer-aided screening technique of carriers can provide a simple but highly efficient method for the fabrication of carrier-based electrochemical and optical sensors. A polymeric membrane potentiometric antibiotic sensor using computationally screened supramolecular macrocyclic carriers by the molecular docking technique is described.
WOS关键词	ION-SELECTIVE ELECTRODES ; MOLECULAR DOCKING INVESTIGATIONS ; PROPYL BETA-CYCLODEXTRIN ; DESIGN ; IONOPHORES ; CALIXARENE ; ANALYZER ; FILMS
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:001157794800001
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; Key R&D Program of Shandong Province ; Key Deployment Project of Centre for Ocean Mega-Research of Science, Chinese Academy of Sciences ; Taishan Scholar Program of Shandong Province
内容类型	期刊论文
源URL	[http://ir.yic.ac.cn/handle/133337/34853]
专题	中国科学院烟台海岸带研究所
通讯作者	Liang, Rongning; Qin, Wei
作者单位	1.Binzhou Med Univ, Sch Pharm, Yantai 264003, Shandong, Peoples R China 2.Chinese Acad Sci, Yantai Inst Coastal Zone Res YIC, CAS Key Lab Coastal Environm Proc & Ecol Remediat, Yantai 264003, Shandong, Peoples R China 3.YICCAS, Shandong Key Lab Coastal Environm Proc, Yantai 264003, Shandong, Peoples R China 4.Qingdao Marine Sci & Technol Ctr, Lab Marine Biol & Biotechnol, Qingdao 266237, Shandong, Peoples R China 5.Chinese Acad Sci, Ctr Ocean Mega Sci, Qingdao 266071, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Liu, Aohua,Liu, Zhe,Liang, Rongning,et al. Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers[J]. ANALYST,2024:8.
APA	Liu, Aohua,Liu, Zhe,Liang, Rongning,&Qin, Wei.(2024).Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers.ANALYST,8.
MLA	Liu, Aohua,et al."Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers".ANALYST (2024):8.