Polymeric membrane potentiometric antibiotic sensors using computer-aided screening of supramolecular macrocyclic carriers.
Analyst
; 149(6): 1738-1745, 2024 Mar 11.
Article
in En
| MEDLINE
| ID: mdl-38324339
ABSTRACT
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 µmol 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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Macrocyclic Compounds
/
Calixarenes
Type of study:
Diagnostic_studies
/
Screening_studies
Language:
En
Journal:
Analyst
Year:
2024
Document type:
Article