Electrochemical and molecular modelling studies to assess the photoreactive properties of Efavirenz
Abstract
Efavirenz (EFV) is commonly used as an antiretroviral drug to treat HIV/AIDS and is known to undergo photoreactions that could be exploited for photodegradation applications. In addition, there is limited information on the photoreactivity of EFV. This work focuses on two case studies to assess the photocatalytic properties of EFV supported by experimental and molecular modelling (commonly referred to as computational chemistry). The first case study deals with the design of an innovative electrochemical sensor for the detection of EFV, using titanium dioxide nanoparticles (TiO2-NPs) doped on glassy carbon electrode (GCE) with nafion as an anchor agent (GCE/TiO2-NPs-nafion). TiO2-NPs were synthesized using Eucalyptus globulus leaf extract and characterized using Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy (UV-vis), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and energy-dispersive spectroscopy (EDS). The electrochemical and sensing properties of the developed sensor for EFV were assessed using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), differential pulse voltammetry (DPV) and chronoamperometry. The oxidation peak current response for EFV on the GCE/TiO2-NPs-nafion electrode was greater compared to the bare and modified GCE/TiO2-NPs electrodes. A linear dynamic range of 4.5 to 18.7 µM with a 0.01 µM limit of detection was recorded on the electrode using…
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