Experimental and theoretical studies on Ritlecitinib: A new electrochemical sensor, DFT, and Molecular Docking


Naser M., ERK N., Bouali W., Genc A. A., Zeyrek C. T., ÖZALP Ö., ...Daha Fazla

Electrochimica Acta, cilt.537, 2025 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 537
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.electacta.2025.146885
  • Dergi Adı: Electrochimica Acta
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: DFT, Electrochemical sensor, JAK3, molecular docking, Ritlecitinib
  • Erciyes Üniversitesi Adresli: Evet

Özet

This study reports the fabrication of an innovative electrochemical sensor developed for the ultrasensitive determination of Ritlecitinib (RITL), utilizing a glassy carbon electrode (GCE) modified with a novel Ni-CO-MW nanocomposite. The nickel–cobalt multilayer nanowires (Ni-CO-MW) material was successfully synthesized, and its structural and morphological properties were confirmed through various characterization techniques, including Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscope (SEM), SEM-energy dispersive X-ray (SEM-EDX), and Brunauer-Emmett-Teller (BET). Electrochemical analyses, including cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS), revealed the composite's excellent conductivity, enhanced electrocatalytic performance, and efficient electron transfer behavior. The modified GCE was employed in differential pulse voltammetry (DPV) for the quantification of RITL in a Britton-Robinson (BR) solution (pH 6.0). The sensor exhibited a broad linear response range from 0.09 to 6.8 µM, with an impressively low limit of detection (LOD) of 0.0028 µM and a limit of quantification (LOQ) of 0.0094 µM. Additionally, it exhibited outstanding selectivity, reproducibility, and repeatability. The practical applicability of the sensor was validated through successful analysis of RITL in pharmaceutical formulations, as well as in human urine and human serum samples. Density Function Theory (DFT) calculations were performed by using the B3LYP/6-31+G(d,p) level to determine total and frontier molecular orbital energies, chemical parameters, the configuration of the HOMO and LUMOs and the molecular electrostatic potential (MEP) surfaces of RITL. The molecular docking calculations were also carried out to predict non-covalent interactions between the inhibitor molecule RITL and the active sites of the JAK3 kinase enzyme system (PDB ID: 5TOZ).