Chemical Methodologies
Volume:7 Issue: 11, Nov 2023

In the ongoing COVID-19 pandemic, it is important to develop treatment strategies and new drug candidates that target the interactions between the receptor-binding domains (RBDs) of the currently circulating SARS-CoV-2 Omicron subvariants-XBB.1.5 and EG.5.1 and the human ACE2 receptor. The SARS-CoV-2 Omicron subvariant EG.5.1, currently in circulation, possesses a faster transmission capability compared to other subvariants. It weakens the neutralizing effect of existing monoclonal antibodies and evades vaccine-generated antibodies. Thus, there is a need for new molecules that can target EG.5.1 RBD. In this study, the effectiveness of (8 Compounds) derivatives containing benzoxazolone and piperazine rings, which have previously been reported to have antiviral properties, against XBB.1.5 and EG.5.1 RBDs, was measured using molecular docking, molecular dynamics simulation, and MM-PBSA methods. For the in silico study, AutoDock Vina, Discovery Studio Visualizer, and GROMACS molecular dynamics software were utilized. According to the results, the compounds were found to be effective against the EG.5.1 Omicron subvariant. Among the tested compounds, 5-chloro-3-[4-(2-bromophenyl)piperazin-1-ylmethyl]benzoxazol-2-one (Compound 8) had the highest affinity and binding energy values for both XBB.1.5 and EG.5.1 RBDs. In conclusion, the development of Mannich bases containing benzoxazolone and piperazine ring systems will be beneficial against both EG.5.1 and future variants of concern.

Niobium-90 (90Nb), a radioisotope of paramount importance in the field of nuclear medicine, has been effectively synthesized and separated from target materials through natZr(p,n)90Nb and 90Zr(p,n)90Nb reactions. The attainment of high-purity Niobium -90 necessitates the use of exceptionally pure zirconium-90 isotopes, prompting the establishment of a meticulously structured three-stage production process. In the initial phase, the enrichment of 90Zr stable is achieved through Electromagnetic Isotope Separation (EMIS). The resulting enriched zirconium oxide target material undergoes rigorous validation through X-ray Diffraction (XRD) analysis, confirming isotopic and chemical purities quantified at 99.22% and 99.85%, respectively. These purities are ascertained through advanced techniques, including gamma spectrometry and Particle-Induced X-ray Emission (PIXE). The subsequent stage involves the irradiation of target materials, prepared from natZrO2 and 90ZrO2 powders, within the cyclotron accelerator. The third and final phase, post-irradiation, encompasses an elaborate chemical purification process, employing ion-exchange method. This process refines Niobium -90 from the target materials. The assessment of Niobium-90 activity purity, derived from both natural and enriched sources, confirms purities of 98.69% and 100%, respectively, through meticulous examination using a High Purity Germanium (HPGe) detector.

This study aims to evaluate the efficacy of compounds as corrosion inhibitors for stainless steel in hydrochloric acid solution using gravimetric technique and electrochemical measurements. Stainless steel is resistant to corrosion and rust due to its chromium content, which reacts with oxygen in the air to form a protective coating. Passivation is the process of creating a thin layer of chrome oxide when exposed to oxygen, preventing rust. In this investigation, corrosion inhibitors made from benzoic acid derivatives were applied to 316 stainless steel in a 0.5 M hydrochloric acid solution. The outermost parts of the investigated stainless steel samples were examined using scanning electron microscopy and energy dispersive spectroscopy. The study also assessed the fundamental properties of the studied inhibitors using the dynamic molecular simulation method. The best inhibitor concentration for C3 at 291 K was 1.0 102 M, resulting in the highest inhibition efficiency (88%).In light of the concentrations of the antagonists under research and the impact of ambient the temperature, the current research investigates the efficacy of inhibition. The best inhibitor concentration for C3 at 291 K was 1.0 102 M, and this resulted in the highest inhibition efficiency (88%).

Spray pyrolysis has been used to fabricate different mixed TiO2/NiO/In2O3 nanostructures. TiO2/NiO/In2O3 has been structurally and optically explored using X-ray diffraction, field emission scanning electron microscopy, and UV-Vis spectroscopy. The particles analysis using X-ray diffraction had a polycrystalline structure and all of the observed peaks can be assigned to the samples with nanostructure, while FESEM reveals that they are very small, spherical, and range in size from 14 to 100 nm. The UV-Vis observed the edge of absorbance at about 335-305 nm; the energy band gap was calculated to be 3.3-3.58 eV. The absorbance in this area is caused by the creation of TiO2/NiO/In2O3 nanoparticles. The synthesis of thin films was tested in gas sensor applications. The gas response of the tested samples to hydrogen sulfide gas at different operating temperatures was analysed. The thin film demonstrates that when the operating temperature got higher, sensitivity increased as well. With an increase in operational temperature, recovery and response times are slowed down.

SARS-CoV-2 is the largest pandemic in the modern world and the etiological agent of COVID-19. Up to now, many efforts have been made to achieve the right drugs and vaccines against the new Coronavirus. Virtual screening methods are highly effective because they are cost-effective and efficient, making them widely utilized in the development of new herbal medicines. This research utilized molecular docking and dynamics studies to identify potential compounds derived from the plants Hyoscyamus niger and Datura stramonium. Alkaloids, a significant group of fundamental compounds found in herbal medicines, have garnered substantial attention due to their diverse pharmacological and medicinal properties. A comprehensive examination of 73 alkaloid molecules was undertaken due to their potential therapeutic properties, encompassing anti-inflammatory, antioxidant, anti-asthma, anti-viral, anti-microbial, and anti-cancer effects. This was based on the notion that these compounds could potentially be effective in treating the new coronavirus. Thus, out of seventy-three compounds five (Hyoscyamine, Moupinamide, Littorina, 7-Hydroxyhyoscyamine, 3-tigloyloxy-6-isobutyryloxy-7-hydroxytropane) with the lowest binding energies (-7, -6.8, -6.4, -6.2, and -6.1Kcal/mol, respectively) were selected for docking study. In addition, atomistic molecular dynamics simulations were conducted to investigate the dynamic behaviour of Mpro: ligand complexes. The alkaloid moupinamide showed promising activity in inhibiting the main protease (Mpro). The ability of the alkaloid moupinamide to obstruct the primary protease (Mpro) of the novel coronavirus has to be confirmed by additional investigation. Studies conducted in vivo, in vitro, and in clinical trials are necessary to support this assertion.Datura stramonium and Hyoscyamus niger, are medicinal plants that belong to the Solanaceae family. Alkaloids are part of the chemical defense in plants that contain low molecular weight nitrogen. Coronavirus disease (COVID-19) is an infectious disease caused by the SARS-CoV-2 virus. Molecular docking is used to predict how a protein will fit with small molecules. Molecular dynamics simulations show how each atom in a protein or other molecular system moves over time.