Detection of paracetamol by a montmorillonite-modified carbon paste sensor: A study combining MC simulation, DFT computation and electrochemical investigations.

This study aims to develop a suitable electrochemical electrode through the incorporation of potassium montmorillonite (MMTK10)clay into the carbon matrix for the direct and sensitive determination of paracetamol (PAR) in pharmaceutical formulations. Electrochemical characterization of the electrodes involves the use of techniques such as cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and differential pulse voltammetry (DPV). The results reveal that the voltammetric response of PAR is linear over a wide concentration range (1.0-15 µM), with a low detection limit of 0.46 µM. Analytically, PAR recovery results were around 94%, indicating that the developed electrode is highly suitable for PAR detection in pharmaceutical formulation. Additionally, density functional theory (DFT) is employed to investigate the reactivity of PAR and explain the interaction process of PAR on the electrode surface at different pH values. A Monte Carlo simulations model is developed to provide a deeper understanding of the adsorption mechanism, particularly to comprehend molecular interactions and preferential orientations of PAR with MMT fractions at the electrode surface. Reduced Density Gradient is calculated and discussed using techniques such as Multiwfn and Visualization of Molecular Dynamics. The developed CPE-MMTK10 sensor provided a simple preparation method, rapid response, high sensitivity, reproducibility, strong selectivity, and extended stability. Moreover, there is a good correlation between most parameters calculated by DFT and experimental results, thereby reinforcing the validity of the theoretical approach in this study.

Gamma-irradiation effect on the chemical composition and antibacterial activity of the moroccan tanacetum annuum L. essential oil.

The primary objective of the present inquiry was to assess the impact of gamma irradiation on the chemical composition and antibacterial potential of the essential oil extracted from the aerial parts of Moroccan Tanacetum annuum L. to this end, two distinct irradiation doses of 5 kGy and 10 kGy were administered to the essential oil, and the resultant effects were evaluated via analysis of the oil's chemical composition and antibacterial activity. The study findings have revealed that irradiation technology possesses the remarkable ability to modulate the concentrations of specific chemical constituents in a manner that effectively amplifies the antibacterial activity of the essential oil. Moreover, the technology has evinced the generation of novel compounds while also demonstrating the eradication of certain pre-existing ones upon the oil's exposure to irradiation. These discoveries have emphasized the potential of irradiation technology for augmenting the chemical profile of essential oils, thereby mitigating the risk of contamination via microbiological, physical, or chemical means, ultimately enhancing the therapeutic efficacy of the plant and its essential oil. Furthermore, the results of this study signify the possibility of harnessing irradiation technology in the production of various natural products and essential oils. The present research has thus broadened the horizons for the application of irradiation technology in advancing the potency and safety of essential oils, paving the way for a diverse range of applications in different fields, such as medicine.

A comprehensive assessment of carbon steel corrosion inhibition by 1,10-phenanthroline in the acidic environment: insights from experimental and computational studies.

1,10-Phenanthroline (PHN) is a nitrogen-containing heterocyclic organic compound that is widely used in a variety of applications, including chemosensors, biological studies, and pharmaceuticals, which promotes its use as an organic inhibitor to reduce corrosion of steel in acidic solution. In this regard, the inhibition ability of PHN was examined for carbon steel (C48) in a 1.0 M HCl environment by performing electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), mass loss, and thermometric/kinetic. Additionally, scanning electron microscopy (SEM) was used to examine the surface morphology of C48 immersed in 1.0 M HCl protected with our inhibitor. According to the PDP tests, increasing the PHN concentration resulted in an improvement in corrosion inhibition efficiency. Besides, the maximum corrosion inhibition efficiency is about 90% at 328 K. Furthermore, the PDP assessments demonstrated that PHN functions as a mixed-type inhibitor. The adsorption analysis reveals that our title molecule mechanism is due to physical-chemical adsorption, as predicted by the Frumkin, Temkin, Freundlich, and Langmuir isotherms. The SEM technique exhibited that the corrosion barrier occurs due to the adsorption of the PHN compound through the metal/1.0 M HCl interface. In addition, the computational investigations based on a quantum calculation using density functional theory (DFT), reactivity (QTAIM, ELF, and LOL), and molecular-scale by Monte Carlo (MC) simulations confirmed the experimental results by providing further insight into the mode of adsorption of PHN on the metal surface, thus forming a protective film against corrosion on the C48 surface.