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A novel electrochemical sensor was developed for the detection of salivary cortisol levels. The sensor employs a combination of a molecularly imprinted polymer (MIP) and gold nanoparticles (AuNPs) that are electrodeposited onto a screen-printed electrode (SPE). The study utilised density functional theory and molecular docking techniques to determine the geometry of molecular orbitals, electrostatic potential energies, and binding energy of cortisol and the polymers. The thin film of cortisol-imprinted polymer on the SPE was created by electro-polymerizing pyrrole and thiophene-3-carboxylic acid on the electrode surface along with cortisol as the template molecule. The MIP film was characterised using scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), and electrochemical techniques. The sensor exhibited a linear response in the concentration range of 0.05 nmol L−1 to 2.5 μmol L−1, with a limit of detection of 0.01 nmol L−1, as determined by differential pulse voltammetry. This method offers a simple yet efficient and sensitive approach to detecting cortisol levels in human saliva samples. [Display omitted] • A new electrochemical sensor is presented that can selectively detect salivary cortisol levels using a molecularly imprinted polymer (MIP). • Gold nanoparticles (AuNPs) were electrochemically deposited on a screen-printed electrode (SPE) as a substrate for the cortisol-imprinted polymer thin film. • The cortisol-imprinted polymer thin film was synthesized on the SPE through the electro-polymerization of pyrrole and thiophene-3-carboxylic acid. • The study used density functional theory and molecular docking techniques to compute the geometry of molecular orbitals, electrostatic potential energies, and binding energy for the interacting molecules. • The differential pulse voltammetry method showed a linear response in the concentration range of 0.05 nmol L−1 to 2.5 μmol L−1 with a limit of detection of 0.016 nmol L−1. • This simple approach is an efficient and sensitive method for detecting cortisol levels in human saliva samples. [ABSTRACT FROM AUTHOR]

A novel molecularly imprinted polymer (MIP) has been developed based on a simple and sustainable strategy for the selective determination of citalopram (CTL) using screen-printed carbon electrodes (SPCEs). The MIP layer was prepared by electrochemical in situ polymerization of the 3-amino-4 hydroxybenzoic acid (AHBA) functional monomer and CTL as a template molecule. To simulate the polymerization mixture and predict the most suitable ratio between the template and functional monomer, computational studies, namely molecular dynamics (MD) simulations, were carried out. During the experimental preparation process, essential parameters controlling the performance of the MIP sensor, including CTL:AHBA concentration, number of polymerization cycles, and square wave voltammetry (SWV) frequency were investigated and optimized. The electrochemical characteristics of the prepared MIP sensor were evaluated by both cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques. Based on the optimal conditions, a linear electrochemical response of the sensor was obtained by SWV measurements from 0.1 to 1.25 µmol L−1 with a limit of detection (LOD) of 0.162 µmol L−1 (S/N = 3). Moreover, the MIP sensor revealed excellent CTL selectivity against very close analogues, as well as high imprinting factor of 22. Its applicability in spiked river water samples demonstrated its potential for adequate monitoring of CTL. This sensor offers a facile strategy to achieve portability while expressing a willingness to care for the environment. [ABSTRACT FROM AUTHOR]

In recent years, analytical chemistry has been facing new challenges, particularly in developing low-cost, green, and easy-to-reproduce methods. In this work, a simple, reproducible, and low-cost electrochemical (voltammetric) molecularly imprinted polymer (MIP) sensor was designed specifically for the detection of trazodone (TZD). Trazodone (TZD) is an antidepressant drug consumed worldwide since the 1970s. By combining electropolymerization (surface imprinting) with screen-printed electrodes (SPCEs), the sensor is easy to prepare, is environmentally friendly (uses small amounts of reagents), and can be used for in situ analysis through integration with small, portable devices. The MIP was obtained using cyclic voltammetry (CV), using 4-aminobenzoic acid (4-ABA) as the functional monomer in the presence of TZF molecules in 0.1 M HCl. Non-imprinted control was also constructed in the absence of TZD. Both polymers were characterized using CV, and TZD detection was performed with DPV using the oxidation of TZD. The polymerization conditions were studied and optimized. Comparing the TZD signal for MIP/SPCE and NIP/SPCE, an imprinting factor of 71 was estimated, indicating successful imprinting of the TZD molecules within the polymeric matrix. The analytical response was linear in the range of 5–80 µM, and an LOD of 1.6 µM was estimated. Selectivity was evaluated by testing the sensor for molecules with a similar structure to TZD, and the ability of MIP/SPCE to selectively bind to TZD was proven. The sensor was applied to spiked tap water samples and human serum with good recoveries and allowed for a fast analysis (around 30 min). [ABSTRACT FROM AUTHOR]

Atorvastatin (ATV) is a statin member consumed in high quantities worldwide. In response to that, the occurrence of ATV in environmental waters has become a reality, highlighting the need of rapid and sensitive analytical devices for its monitoring. In this work, the first electrochemical molecularly imprinted polymer (MIP) sensor for the detection of ATV in water samples is presented. Computational studies were conducted based on quantum mechanical (QM) calculations and molecular dynamics (MD) simulations for rational selection of a suitable functional monomer and to study in detail the template-monomer interaction, respectively. The sensor was prepared by electropolymerisation of the selected 4-aminobenzoic acid (ABA) monomer with ATV, acting as template, on screen printed carbon electrode (SPCE). Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques were applied to characterise the modified electrode surfaces. The quantitative measurements were carried out with differential pulse voltammetry (DPV) in 0.1 M phosphate buffer (pH = 7). After investigation and optimisation of important experimental parameters, a linear working range down to 0.05 μmol L−1 was determined with a correlation coefficient of 0.9996 and a limit of detection (LOD) as low as 0.049 μmol L−1 (S/N = 3). High sensitivity and selectivity of the prepared sensor were demonstrated with the ability to recognise ATV molecules over its closer structural analogues. Moreover, the sensor was quickly and successfully applied in spiked water samples, proving its potential for future on-site monitoring of ATV in environmental waters. [Display omitted] • A disposable electrochemical MIP sensor for atorvastatin (ATV) detection was designed. • Efficient prediction of a functional monomer was achieved based on QM calculations. • MD simulations allowed to understand the ATV-monomer interaction. • High selectivity and sensitivity were obtained by a direct detection method. • The sensor was successfully applied in water samples. [ABSTRACT FROM AUTHOR]

• Molecularly imprinted polymer sensor for bisphenol-A was developed. • Molecular interactions of Bisphenol-A on polymer was computationally analysed. • Bisphenol-A imprinted polypyrrole electrochemically synthesised on the reduced graphene oxide film. • Bisphenol-A detected in bovine milk and water samples stored from polycarbonate bottles. Bisphenol A (BPA) contamination from food packaging material has been a major concern in recent years, due to its potential endocrine-disrupting effects on humans, especially infants and children. This paper reports the detection of BPA using an electrochemical sensor based on molecularly imprinted polymer (MIP). Electrochemically reduced graphene oxide coated glassy carbon electrode used for this study. Density functional theory (DFT) at B3LYP/6–31 + G (d,p) level was used to calculate the molecular-level interaction between BPA and MIP. The pyrrole electrochemically polymerized in the presence of template molecule BPA on the electrode surface. BPA imprinted cavities were formed by removing entrapped BPA molecules from the polypyrrole film. MIP electrode was used for the determination of BPA in standard and real samples by differential pulse voltammetry. The peak current shows the linear relationship to the logarithmic concentration of BPA between 750 and 0.5 nmolL−1 with a correlation coefficient, R2 = 0.992. The limit of detection was found to be 0.2 nmolL−1 (S/N = 3). The reproducibility and repeatability of the sensor were also studied. [ABSTRACT FROM AUTHOR]

Amitriptyline (AMT) frequent presence in environmental waters reflects the continuous consumption growth and raises issues on the importance of its monitorization. In this work, a sensitive and selective electrochemiluminescence (ECL) sensor was constructed using molecularly imprinted polymer (MIP) recognition element for AMT detection. Molecular dynamics (MD) simulations were performed to select the best functional monomer. Precipitation polymerization was followed to prepare the MIP microspheres using methacrylic acid (MAA) as functional monomer, ethylene glycol methacrylate (EGDMA) as crosslinker and chloroform (CHL) as solvent. The MIP sensor was then prepared on a low cost and disposable screen-printed electrodes (SPCEs), previously modified with single-walled carbon nanotubes (SWCNTs), by drop coating a solution containing the MIP microspheres synthesized. The mechanism of detection was based in the system Ru(bpy) 3 2+/AMT, where AMT acts as co-reactor of Ru(bpy) 3 2+ ECL. Several parameters controlling the preparation process of the sensor and AMT detection were optimised. The MIP/SWCNTs/SPCE ECL sensor showed good analytical performance with a linear correlation between ECL signal and the AMT concentration ranging from 0.1 to 200 µM (R2 = 0.9991). The limits of detection (LOD) and quantification (LOQ) were found to be 0.4 µM (S/N=3) and 1.5 µM (S/N = 10), respectively. The MIP ECL sensor displayed good selectivity to recognise AMT molecules when compared with analoge structures and it was successfully applied in real water samples with good recovery values (90 to 112%). The developed MIP ECL sensor is suitable for integration with portable devices for AMT detection in environmental waters. [ABSTRACT FROM AUTHOR]