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Background Rubella, commonly known as German measles, is caused by a single-stranded RNA genome. Vaccination is currently the most effective method for preventing rubella and its complications. Molecular docking, a computer-based technique used in drug discovery and development, is used to investigate the interactions between potential drug candidates and their target proteins. It predicts the binding interactions between small molecules (ligands) and the target protein. In this study, we examined a marine-derived drug from Rhizophora mucronata for its potential antiviral properties against the rubella capsid virus. Our objective was to identify the active inhibitory sites of the capsid virus. Materials and methods Protein and ligand molecules were retrieved from Protein Data Bank (PDB) and PubChem databases. The Lamarckian genetic algorithm was used to calculate molecular docking using Autodock Tools 1.5.7. The docking parameters used for each docked molecule were determined from 100 separate docking experiments with a maximum of 2.5×10-6 energy and a mutation rate of 2.0 and mass over ratio of 0.8. The results were recorded as docking parameter files (DPF). PyMOL was used to view and investigate the interactions between ligand fragments and rubella capsid protein. Results This approach plays a crucial role in the development of structure-based drugs. The results of the molecular docking suggest that Rhizophorin has the potential to bind with the rubella capsid protein. The strong binding affinity of -6.05 kcal/mol between the ligand and the protein further supports the potential of Rhizophorin as a therapeutic agent. The formation of hydrogen bonds between the ligand and amino acid residues Glu79, Arg82, and Thr118 indicates the significance of electrostatic interactions in the binding process. Furthermore, the hydrophobic interactions between the ligand and residues Ala81, Val84, Leu87, and Ile119 suggest the role of non-polar interactions in stabilizing the complex. The identified amino acid residues involved in these binding interactions could serve as potential targets for drug development. In future studies, experimental validation of the predicted interactions could provide further insights into the potential of Rhizophorin as an antiviral agent. Conclusion According to the findings of this study, the in silico investigation successfully identified a target for inhibiting the rubella virus (RuV) capsid receptor molecule. Future investigations on these compounds will require in vitro and in vivo studies using models that are more relevant to the medicinal potential of the capsid protein molecule.
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Introduction MXenes (Ti3C2) represent a group of two-dimensional inorganic compounds, produced through a top-down exfoliation method. They comprise ultra-thin layers of transition metal carbides, or carbonitrides, and exhibit hydrophilic properties on their surfaces. Utilizing Ti3C2 BiOCl nanoparticles for their antimicrobial and antioxidant attributes involves enhancing synthesis, processing, and characterization techniques. Materials and method To prepare Ti3C2 MXene, dissolve 1.6 g of LiF in 20 ml of 9M HCl. Slowly add 1 g of Ti3AlC2 (titanium aluminum carbide) powder to the solution while stirring. Etch at 35°C for 24 h to remove Al layers from Ti3AlC2, leaving Ti3C2 layers. Wash the mixture with distilled water and ethanol until the pH is around 6. Collect the washed sediment by centrifugation and sonicate it in distilled water for 1 h. Centrifuge to remove unexfoliated particles. For BiOCl synthesis, dissolve 2 mmol of Bi(NO3)3·5H2O (bismuth nitrate pentahydrate) in 10 ml of 2M HCl (hydrochloric acid) with 0.5 g of PVP (polyvinylpyrrolidone). Transfer the solution to a Teflon-lined autoclave, fill it with distilled water up to 80%, and heat at 160°C for 24 h. Collect the precipitate by centrifugation, wash, and dry at 60°C for 12 h. Disperse BiOCl nanoparticles in distilled water, sonicate for 30 min, add Ti3C2 MXene dispersion, stir for 2 h, collect, wash, dry, and calcine at 400°C for 2 h. Result The Scanning Electron Microscope (SEM) utilizes electrons, rather than light, to generate highly magnified images. Energy Dispersive X-ray Spectroscopy (EDS) complements SEM by analyzing the X-ray spectrum emitted when a solid sample is bombarded with electrons, enabling localized chemical analysis. In SEM imaging, incorporating an X-ray spectrometer allows for both element mapping and point analysis. The SEM image of the prepared samples reveals accordion-like multilayer structures in BiOCl, characterized by thin sheet-like structures with numerous pores. EDS, relying on X-ray emissions from electron bombardment, facilitates detailed chemical analysis at specific locations within the sample. Conclusion Our research has shed light on the synthesis and characterization processes of two-dimensional Ti3C2 BiOCl nanoparticles, revealing their remarkable antimicrobial and antioxidant properties.