Abstract
The modified electrode–analyte interaction is critical in establishing the sensing mechanism and in developing an electrochemical sensor. Here, the niacin-modified carbon paste electrode (NC/CPE) was fabricated for electrochemical sensing applications. The two stable structures of the niacin were optimized and confirmed by the absence of negative vibrational frequency, at B3LYP and B3LYP-GD3BJ level and 6–311 g** basis set. The physical and quantum chemical quantities were used to explain the molecular stability and electronic structure-related properties of the niacin. The natural bond orbital (NBO) analysis was performed to disclose the donor–acceptor interactions that were a critical role in explaining the modifier–analyte interaction. The fabricated NC/CPE was used for the determination of folic acid (FA) in physiological pH by cyclic voltammetry (CV) method. The limit of detection (LOD) for FA at NC/CPE was calculated to be 0.09 µM in the linear concentration range of 5.0 µM to 45.0 µM (0.2 M PBS, pH 7.4) by CV technique. The analytical applicability of the NC/CPE was evaluated in real samples, such as fruit juice and pharmaceutical sample, and the obtained results were acceptable. The HOMO and LUMO densities are used to identify the nucleophilic and electrophilic regions of niacin. The use of density functional theory-based quantum chemical simulations to understand the sensory performance of the modifier has laid a new foundation for fabricating electrochemical sensing platforms.
Highlights
The analysis and determination of pharmaceutical compounds plays a key role in examining its purity and possible consequences on the treatment method (Afshar et al 2020)
To prevent neural tube defects (NTDs) caused by deficiency of folic acid (FA), an intake of 0.2 mg/day for adults and 0.4 mg/day for pregnant woman was recommended by Centers for Disease Control and Prevention (Cordero et al 2010b)
We demonstrated the fabrication of niacin-modified carbon paste electrode (NC/CPE) in the electroanalysis of FA in physiological pH by voltammetric methods
Summary
The analysis and determination of pharmaceutical compounds plays a key role in examining its purity and possible consequences on the treatment method (Afshar et al 2020). Folic acid (FA) is an important water-soluble vitamin and an essential hematogenic agent which acts as coenzyme to regulate the generation of ferroheme (Kingsley et al 2015). It helps in the synthesis and methylation of DNA (D’Souza et al 2017). Various methods were reported for the FA determination, including spectrophotometry (Nagaraja et al 2002), chromatography (Young et al 2011) and fluorescence (Giron et al 2008) These methods suffer from severe drawbacks like complexity, expensive instrumentation, use of organic solvents and time consumption. The electroanalytical methods for FA determination have showed promising results with great accuracy, good reproducibility, selectivity and high sensitivity, simplicity and cost-effectiveness (Afshar et al 2020; Kingsley et al 2015; D’Souza et al 2017; Yuan et al 2020)
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