Computational Design and Fabrication of Optical Fibre Fluorescent Chemical Probes for the Detection of Cocaine

Abstract

This is the accepted version of the paper.This version of the publication may differ from the final published version. Abstract-A rationally designed fluorophore has been developed and has been incorporated into molecularly imprinted polymers, as the basis of the design of a sensor. Its use has allowed the fabrication of two different designs of fibre-optic chemical probes using an approach based on the change of the emitted fluorescence being related to the concentration of the desired species that was present. A high sensitivity to the drug Cocaine was achieved with each of the probes, showing positive changes in the fluorescence signal achieved in response to 1-100 μM solutions of the drug, in solution in aqueous acetonitrile. High sensitivity for Cocaine over a range of compounds was demonstrated for one of the probes (probe X) and detection of the drug is possible even in the presence of strong fluorescence interference. The work has also shown that probes of this type do not need to be discarded when used: re-use of probe X is possible using a straightforward washing procedure and the calibration performance was maintained. Permanent repository linkIndex Terms-Chemical probe, Cocaine probe, fluorescence, molecular imprinted polymer (MIP), optical fibre.

Recent Progress, Challenges, and Trends in Polymer-Based Sensors: A Review

“…The sensors alter color based on the ambient pH in which they are placed. Likewise, Alberti et al [ 75 , 76 ] generated a sensor for Fe(III) in which EVOH was utilized as a solid state. Deferoxamine meylate (DFO) and 3,4-hydroxypyridinone ligand (KC18) functionalized the copolymer.…”

The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

“…Selected monomers were then used for polymer synthesis, but also subjected to further MD simulations together with template, cross-linker and solvent, where the observed interactions could be correlated with experimental binding data. This approach has since been adapted several times in the literature [ 329 , 330 , 331 , 332 , 333 , 334 , 335 , 336 , 337 , 338 , 339 , 340 , 341 , 342 , 343 , 344 , 345 , 346 , 347 , 348 , 349 , 350 , 351 , 352 , 353 ]. In a number of reports, similar approaches have been employed to evaluate and/or characterize monomer–template interactions using MD and docking simulations as well as variations and/or combinations thereof [ 102 , 354 , 355 , 356 , 357 , 358 , 359 , 360 , 361 , 362 , 363 , 364 , 365 , 366 , 367 , 368 , 369 , 370 , 371 , 372 , 373 , 374 , <...>…”

Epitope-imprinted polymers: Design principles of synthetic binding partners for natural biomacromolecules

“…Notwithstanding its importance, the process of optimizing the polymer formulation is generally cumbersome. To make this process more efficient, reducing expenditures in materials and reagents, several groups have taken advantage of software tools to model the molecular interactions between monomers, cross-linkers, and templates (176)(177)(178)(179)(180)(181)(182). These can be based on various computational approaches, including quantum chemical calculation (QCC), molecular mechanics (MM)/molecular dynamics (MD), and thermodynamic analysis (183,184).…”