Computationally optimized molecularly imprinted electrochemical sensor for ultrasensitive detection of 17β-estradiol...

17β-Estradiol (E2), a potent endogenous estrogen, poses serious public health risks through chronic exposure-linked endocrine disruption, developmental defects, and carcinogenesis, demanding advanced ultratrace analytical platforms. This study addresses the challenges posed by E2's complex structure and ultra-low concentrations by designing a novel electrochemical sensing platform. Gold-functionalized carboxylated multi-walled carbon nanotubes (Au@MWCNT-COOH) were electrochemically deposited onto a glassy carbon electrode, creating abundant active sites to enhance electron transfer and improve sensor sensitivity. Molecular simulation technology was employed to optimize the functional monomer and its molar ratio, enabling prediction of E2 recognition sites and guiding the synthesis of a molecularly imprinted polymer membrane. The resulting MIM/Au@MWCNT-COOH/GCE sensor exhibited exceptional specificity and selectivity for E2 detection. Under optimal conditions, the sensor demonstrated a broad linear detection range from 1 × 10⁻¹ ⁰ M to 1 × 10⁻⁶ M, with an ultra-low detection limit of 3.33 × 10⁻¹ ¹ M. The sensor exhibited outstanding selectivity against interfering substances, excellent reproducibility (RSD < 5 %), and good stability (retaining 90 % response after 7 days). Successful applications in complex food and human serum matrices confirmed its practical utility for environmental monitoring and clinical diagnostics.