Electrochemical detection of fluoxetine using a carbon cloth–supported ZrO2/molecularly imprinted polymer designed by DFT

The issue of underdiagnosis and undertreatment of depression has been recognized as a significant public health concern, prompting efforts to enhance the recognition of depression and its treatment with antidepressants, such as Fluoxetine (FLX). However, the potential harm from the overuse of antidepressants has received far less attention. Consequently, providing practical devices for monitoring antidepressants can enhance quality of life. Due to the synergistic interaction of zirconium dioxide nanoparticles (ZrO 2 NPs) within a modified polymer matrix (eluted molecularly imprinted polymer/carbon cloth, EMIP/CC), a viable sensor for Fluoxetine (FLX) detection has been developed. The optimal FLX-to-methacrylic acid ratio was determined through DFT calculations. Analysis of the frontier molecular orbitals showed HOMO and LUMO energies of −6.31 and −1.51 eV, corresponding to a HOMO–LUMO gap of 4.79 eV. The synergistic behavior of the EMIP/ZrO 2 /CC was validated using FTIR, XRD, and FESEM–EDX analyses. The sensor showed a 127% increase in anodic peak current at a 50 mV/s scan rate and an electroactive surface area of 0.61 cm 2 , compared to the bare CC electrode, highlighting enhanced electrocatalytic activity due to the synergistic effect of the imprinted polymer and ZrO 2 nanoparticles. A quantitative study of FLX revealed detection and quantification limits of 3.94 and 11.90 nM, respectively. Additionally, the sensitivity, reproducibility, and selectivity were all satisfactorily evaluated. These favorable results, coupled with the exceptional efficiency of EMIP/ZrO 2 /CC in real samples, suggest that the device will be reliable for sensor applications.