Green Synthesized Chitosan Nanoparticles for Controlling Multidrug-Resistant mecA- and blaZ-Positive Staphylococcus aureus and aadA1-Positive Escherichia coli.

Antimicrobial resistance has recently been considered an emerging catastrophe globally. The public health and environmental threats were aggravated by the injudicious use of antibiotics in animal farming, aquaculture, and croup fields, etc. Consequently, failure of antibiotic therapies is common because of the emergence of multidrug-resistant (MDR) bacteria in the environment. Thus, the reduction in antibiotic spillage in the environment could be an important step for overcoming this situation. Bear in mind, this research was focused on the green synthesis of chitosan nanoparticles (ChiNPs) using Citrus lemon (Assam lemon) extract as a cross-linker and application in controlling MDR bacteria to reduce the antibiotic spillage in that sector. For evaluating antibacterial activity, Staphylococcus aureus and Escherichia coli were isolated from environmental specimens, and their multidrug-resistant pattern were identified both phenotypically by disk diffusion and genotypically by detecting methicillin- (mecA), penicillin- (blaZ), and streptomycin (aadA1)-resistance encoding genes. The inhibitory zone's diameter was employed as a parameter for determining the antibacterial effect against MDR bacteria revealing 30 ± 0.4 mm, 34 ± 0.2 mm, and 36 ± 0.8 mm zones of inhibition against methicillin- (mecA) and penicillin (blaZ)-resistant S. aureus, and streptomycin (aadA1)-resistant E. coli, respectively. The minimum inhibitory concentration at 0.31 mg/mL and minimum bactericidal concentration at 0.62 mg/mL of yielded ChiNPs were used as the broad-spectrum application against MDR bacteria. Finally, the biocompatibility of ChiNPs was confirmed by showing a negligible decrease in BHK-21 cell viability at doses less than 2 MIC, suggesting their potential for future application in antibiotic-free farming practices.

Photocatalytic Removal of Metronidazole Antibiotics from Water Using Novel Ag-N-SnO2 Nanohybrid Material.

In this study, we employed a straightforward synthetic approach using the sol-gel method to fabricate a novel photocatalyst, Ag and N co-doped SnO2 (Ag-N-SnO2). The synthesized photocatalysts underwent characterization through various techniques including XRD, FTIR, FESEM-EDS, TEM, UV-vis DRS, BET, and XPS. The UV-vis DRS results confirmed a reduction in the bandgap energy of Ag-N-SnO2, leading to enhanced absorption of visible light. Additionally, TEM data demonstrated a smaller particle size for Ag-N-SnO2, and BET analysis revealed a significant increase in surface area compared to SnO2.The efficiency of the Ag-N-SnO2 photocatalyst in degrading metronidazole (MNZ) under natural sunlight surpassed that of SnO2. Under optimal conditions (Ag-N-SnO2 concentration of 0.4 g/L, MNZ concentration of 10 mg/L, pH 9, and 120 min of operation), the highest MNZ photocatalytic removal reached 97.03%. The reaction kinetics followed pseudo-first-order kinetics with a rate constant of 0.026 min-1. Investigation into the mineralization of MNZ indicated a substantial decrease in total organic carbon (TOC) values, reaching around 56% in 3 h of sunlight exposure. To elucidate the photocatalytic degradation mechanism of MNZ with Ag-N-SnO2, a scavenger test was employed which revealed the dominant role of •O2-. The results demonstrated the reusability of Ag-N-SnO2 for up to four cycles, highlighting its cost-effectiveness and environmental friendliness as a photocatalyst.

A combined first principles and experimental approach to Bi2WO6.

Here we synthesized Bi2WO6 (BWO) using both solid-state reaction (SBWO) and hydrothermal (HBWO-U and HBWO-S) methods. The orthorhombic Pca21 phase purity in all samples is confirmed from Rietveld refinement of X-ray diffraction data, Raman spectroscopy, and Fourier transform infrared spectroscopy. The HBWO-U and HBWO-S morphology revealed rectangular, spherical, and rod-like features with an average particle size of 55 nm in field emission scanning electron micrographs. A high-resolution transmission electron micrograph showed spherical-shaped particles in the HBWO-U sample with an average diameter of ∼10 nm. The diffuse reflectance-derived indirect electronic band gaps lie within the 2.79-3.23 eV range. The BWO electronic structure is successfully modeled by Hubbard interaction Ud and Up corrected Perdew-Burke-Ernzerhof generalized gradient approximation GGA-PBE+Ud+Up with van der Waals (vdW) force in effect. The optimized (Ud, Up) values are further justified by tuning the Hartree-Fock (HF) exact-exchange mixing parameter αHF from 25% in Heyd-Scuseria-Ernzerhof (HSE06) to 20% in the PBE-HF20% functional. Moreover, no inconsistencies were seen in the GGA-PBE+Ud+Up+vdW simulated crystallographic parameters, and the elastic tensor, phonon, and linear optical properties. Overall, the computationally cheap GGA-PBE+Ud+Up with vdW force may have successfully probed the physical properties of BWO.

Facile synthesis of CuONPs using Citrus limon juice for enhancing antibacterial activity against methicillin-resistant Staphylococcus aureus, beta-lactamase and tetracycline-resistant Escherichia coli.

Antimicrobial resistance (AMR) resulting from indiscriminate use of antibiotics in various fields of agriculture such as livestock farming, aquaculture, and croup fields become an emerging catatroph for the health (human, animal) and environment. Among those, poultry farming has been considered as one of the major contributors of multidrug-resistant (MDR) bacteria. Focusing this, the present research is designed for green synthesis of copper oxide nanoparticles (CuONPs) with the aim of their application in antibiotic-free poultry farming for curving use of antibiotics in that sector. For that, antibacterial CuONPs were nanoformulated to decrease the required doses of bulk CuSO4. We used a CuSO4·5H2O solution as a Cu2+ source and Citrus limon juice as a reducing agent as well as capping agent. Particle yield was initially confirmed by the λmax specific to CuONPs (295 nm) using UV-Vis spectroscopy. The presence of the Cu-O group during particle formation and crystallinity with the purity of yielded NPs was confirmed with Fourier-transform infrared spectroscopy and X-ray diffractometry. The round to spherical CuONPs of 92-155 nm average size was confirmed with atomic force, scanning electron, and transmission electron microscopy. The concentration of yielded NPs was calculated with the dynamic light scattering. The physical characterization tools indicated a maximum CuONPs yield with a 0.001 M ion source with 15% reducing agents after 12 h reduction. Antibacterial effectivity was tested against methicillin-resistant Staphylococcus aureus and tetracycline- and beta-lactamase-resistant Escherichia coli, confirmed by PCR amplicon band at 163 bp, 643 bp, and 577 bp for the mecA, blaTEM-1 and tetA genes, respectively. An antibiogram assay of CuONPs showed a maximum zone of inhibition of 26 ± 0.5 mm for the synthesized particles. The minimum inhibitory and bactericidal concentrations were 1.6 µg ml-1 and 3.1 µg ml-1, respectively, for broad-spectrum application. Finally, the biocompatibility of CuONPs was determined by demonstrating a nonsignificant decrease of BHK-21 cell viability at <2 MIC doses for complying their future in vivo applicability.

An ab initio DFT perspective on experimentally synthesized CuBi2O4.

Here we present a comprehensive density functional theory (DFT) based ab initio study of copper bismuth oxide CuBi2O4 (CBO) in combination with experimental observations. The CBO samples were prepared following both solid-state reaction (SCBO) and hydrothermal (HCBO) methods. The P4/ncc phase purity of the as-synthesized samples was corroborated by Rietveld refinement of the powdered X-ray diffraction measurements along with Generalized Gradient Approximation of Perdew-Burke-Ernzerhof (GGA-PBE) and the Hubbard interaction U corrected GGA-PBE+U relaxed crystallographic parameters. Scanning and field emission scanning electron micrographs confirmed the particle size of the SCBO and HCBO samples to be ∼250 and ∼60 nm respectively. The GGA-PBE and GGA-PBE+U derived Raman peaks are in better agreement with that of the experimentally observed ones when compared to local density approximation based results. The DFT derived phonon density of states conforms with the absorption bands in Fourier transform infrared spectra. Both structural and dynamic stability criteria of the CBO are confirmed by elastic tensor and density functional perturbation theory-based phonon band structure simulations respectively. The CBO band gap underestimation of GGA-PBE as compared to UV-vis diffuse reflectance derived 1.8 eV was eliminated by tuning the U and the Hartree-Fock exact-exchange mixing parameter αHF in GGA-PBE+U and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals respectively. The HSE06 with αHF = 14% yields the optimum linear optical properties of CBO in terms of the dielectric function, absorption, and their derivatives as compared to that of GGA-PBE and GGA-PBE+U functionals. Our as-synthesized HCBO shows ∼70% photocatalytic efficiency in degrading methylene blue dye under 3 h optical illumination. This DFT-guided experimental approach to CBO may help to gain a better understanding of its functional properties.

Combined experimental and DFT approach to BiNbO4 polymorphs.

Here we present a detailed ab initio study of two experimentally synthesized bismuth niobate BiNbO4 (BNO) polymorphs within the framework of density functional theory (DFT). We synthesized orthorhombic α-BNO and triclinic ß-BNO using a solid-state reaction technique. The underlying Pnna and P1̄ crystal symmetries along with their respective phase purity have been confirmed from Rietveld refinement of the powdered X-ray diffraction measurements in combination with generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) based DFT simulations. The scanning electron micrographs revealed average grain sizes to be 500 nm and 1 µm for α-BNO and ß-BNO respectively. The energy-dispersive X-ray spectroscopy identified the Bi, Nb, and O with proper stoichiometry. The phase purity of the as-synthesized samples was further confirmed by comparing the local density approximation (LDA) norm-conserving pseudo-potential based DFT-simulated Raman peaks with that of experimentally measured ones. The relevant bond vibrations detected in Fourier transform infrared spectroscopy were matched with GGA-PBE derived phonon density of states simulation for both polymorphs. The structural stability and the charge dynamics of the polymorphs were verified from elastic stress and born charge tensor simulations respectively. The dynamical stability of the α-BNO was confirmed from phonon band structure simulation using density functional perturbation theory with Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The electronic band gaps of 3.08 and 3.36 eV for α-BNO and ß-BNO measured from UV-Vis diffuse reflectance measurements were matched with the sophisticated HSE06 band structure simulation by adjusting the Hartree-Fock exchange parameter. Both GGA-PBE and HSE06 functional were used to simulate complex dielectric function and its derivatives with the help of Fermi's golden rule to define the optical properties in the linear regime. All these may have provided a rigorous theoretical analysis for the experimentally synthesized α-BNO and ß-BNO polymorphs.