Efficient Samarium-Grafted-C3N4-Doped α-MoO3 Used as a Dye Degrader and Antibacterial Agent: In Silico Molecular Docking Study.

This study was used to evaluate the catalytic activity (CA) and bactericidal activity of α-MoO3 and Sm-g-C3N4-doped α-MoO3 composites prepared through an efficient, cost-effective coprecipitation route. Their characteristic studies verify the formation of α-MoO3 and its composites (3, 6, and 9 mL Sm-g-C3N4-doped α-MoO3), which showed high crystallinity, as confirmed by X-ray diffraction (XRD) analysis. The production of superoxide and hydroxyl radicals due to charge transfer through α-MoO3 and g-C3N4 eventually forms electrons in g-C3N4 and holes around α-MoO3. CA against Rhodamine B (RhB) in basic medium provides maximum results compared to acidic and neutral media. The bactericidal efficacy of the (9 mL) doped sample represents a greater inhibition zone of 6.10 mm against the negative bacterial strain Escherichia coli. Furthermore, in silico studies showed that the generated nanorods may inhibit DNA gyrase and dihydropteroate synthase (DHPS) enzymes.

Hydrothermal Synthesis of Fe-Doped Cadmium Oxide Showed Bactericidal Behavior and Highly Efficient Visible Light Photocatalysis.

Cationic dyes present in industrial effluents significantly reduce the effectiveness of remediation operations. Considering the terrible impact of these pollutants on environment and biodiversity, investigating strategies to remove potentially harmful compounds from water is becoming an increasingly intriguing issue. In this work, we employed a simple hydrothermal technique to synthesize Fe-doped CdO (2, 4, and 6 wt %) nanostructures and assessed their efficacy in degrading methylene blue (MB) dye and inhibiting the growth of Staphylococcus aureus and Escherichia coli, respectively. Structural, morphological, and optical characterization of produced nanomaterials was also performed using X-ray diffraction, TEM, and UV absorption spectra. The photocatalytic decomposition of MB was significantly enhanced (58.8%) by using Fe (6 wt %)-doped CdO catalysts for 80 min under irradiation. In addition, 2.05-5.05 mm inhibitory zones were seen against Gram-positive bacteria (S. aureus), whereas the range for Gram-negative bacteria (E. coli) was 1.65-2.75 mm. These nanostructures were shown to be very effective inhibitors of beta-lactamase, d-alanine-d-alanine ligase B, and fatty acid synthase inhibitor by in silico molecular docking investigations.

Efficient Dye Degradation and Antibacterial Activity of Carbon Dots/Chitosan-Doped La2O3 Nanorods: In Silico Molecular Docking Analysis.

This work demonstrates the degradation of toxic RhB (rhodamine B) dye from polluted water in various pH environments. It assesses the antibacterial action of CDs (carbon dots)/CS (chitosan)-doped La2O3 (lanthanum oxide) NRs (nanorods). CS and CDs have been introduced as dopants to modify the characteristics of La2O3 to achieve efficient outcomes. The influence of doping on the structural, morphological, optical, and elemental properties of synthesized La2O3 NRs was investigated through a number of analytical techniques. The structural analysis of XRD revealed a hexagonal phase. The rod-like structure of pure La2O3 and reduction in the size of NRs upon doping were exhibited by TEM micrographs. From UV-vis spectroscopy, increased absorption upon doping and introduction of redshift that led to reduced bandgap energy were observed. The FTIR spectra indicate the presence of functional groups of pure and integrated samples. The catalytic activity of specimens in basic medium toward dye showed excellent results (94.57%). The inhibition zone of diameter 4.15 mm was evaluated by 6 mL of CDs/CS-doped La2O3 NRs against Escherichia coli once the surface area increased by dopants. In silico experiments were performed for enoyl-[acyl-carrier-protein] reductase (FabI) and DNA gyrase enzymes to assess the potency of CS-doped La2O3 and CDs/CS-doped La2O3 as their inhibitors and to justify their possible mechanism of action.

Toward Efficient Bactericidal and Dye Degradation Performance of Strontium- and Starch-Doped Fe2O3 Nanostructures: In Silico Molecular Docking Studies.

In this study, various concentrations of strontium (Sr) into a fixed amount of starch (St) and Fe2O3 nanostructures (NSs) were synthesized with the co-precipitation approach to evaluate the antibacterial and photocatalytic properties of the concerned NSs. The study aimed to synthesize nanorods of Fe2O3 with co-precipitation to enhance the bactericidal behavior with dopant-dependent Fe2O3. Advanced techniques were utilized to investigate the structural characteristics, morphological properties, optical absorption and emission, and elemental composition properties of synthesized samples. Measurements via X-ray diffraction confirmed the rhombohedral structure for Fe2O3. Fourier-transform infrared analysis explored the vibrational and rotational modes of the O-H functional group and the C=C and Fe-O functional groups. The energy band gap of the synthesized samples was observed in the range of 2.78-3.15 eV, which indicates that the blue shift in the absorption spectra of Fe2O3 and Sr/St-Fe2O3 was identified with UV-vis spectroscopy. The emission spectra were obtained through photoluminescence spectroscopy, and the elements in the materials were determined using energy-dispersive X-ray spectroscopy analysis. High-resolution transmission electron microscopy micrographs showed NSs that exhibit nanorods (NRs), and upon doping, agglomeration of NRs and nanoparticles was observed. Efficient degradations of methylene blue increased the photocatalytic activity in the implantation of Sr/St on Fe2O3 NRs. The antibacterial potential for Escherichia coli and Staphylococcus aureus was measured against ciprofloxacin. E. coli bacteria exhibit inhibition zones of 3.55 and 4.60 mm at low and high doses, respectively. S. aureus shows the measurement of inhibition zones for low and high doses of prepared samples at 0.47 and 2.40 mm, respectively. The prepared nanocatalyst showed remarkable antibacterial action against E. coli bacteria rather than S. aureus at high and low doses compared to ciprofloxacin. The best-docked conformation of the dihydrofolate reductase enzyme against E. coli for Sr/St-Fe2O3 showed H-bonding interactions with Ile-94, Tyr-100, Tyr-111, Trp-30, ASP-27, Thr-113, and Ala-6.

La-Doped CeO2 Quantum Dots: Novel Dye Degrader, Antibacterial Activity, and In Silico Molecular Docking Analysis.

The current work demonstrates a novel synthesis of different concentrations of La-doped (2, 4, and 6 wt %) CeO2 quantum dots (QDs) using a hydrothermal approach. This research aimed to examine the dye degradation efficiency, antibacterial activity, and in silico molecular docking analysis of La-doped CeO2 QDs. The structure, elemental composition, optical properties, d-spacing, and morphological features of QDs were examined using various methods. XRD spectra exhibited the cubic structure of CeO2, and the crystallinity was suppressed upon La doping. TEM revealed the formation of cubic-shaped QDs of CeO2, and the incorporation of La decreased agglomeration. UV-vis absorption spectra showed a red shift upon La doping, assigned to a decrease in band gap energy. 6% La-doped CeO2 showed significant antibacterial activity against Escherichia coli at higher concentrations in comparison to ciprofloxacin. La-CeO2 was proposed as a putative inhibitor of ß-lactamase E. coli and DNA gyrase E. coli relying on the outcomes of a molecular docking analysis that was in improved accord with in vitro bactericidal activity. Moreover, the prepared QDs exhibited a remarkable photocatalytic degradation of methylene blue in a basic medium.

Bactericidal Action and Industrial Dye Degradation of Graphene Oxide and Polyacrylic Acid-Doped SnO2 Quantum Dots: In Silico Molecular Docking Study.

The present work demonstrates the systematic incorporation of different concentrations of graphene oxide (GO) into a fixed amount of polyacrylic acid (PAA)-doped SnO2 quantum dots (QDs) through a co-precipitation approach. The research aimed to evaluate the catalytic and antibacterial actions of GO/PAA-SnO2 QDs. Moreover, optical properties, surface morphologies, crystal structures, elemental compositions, and d-spacings of prepared QDs were examined. X-ray diffraction patterns revealed the tetragonal configuration of SnO2, and the crystallinity of QDs was suppressed upon dopants verified by the SAED patterns. Electronic spectra identified the blue shift by incorporating GO and PAA led to a reduction in band gap energy. Fourier transform infrared spectra showed the existence of rotational and vibrational modes associated with the functional groups during the synthesis process. A drastic increase in the catalytic efficacy of QDs was observed in the neutral medium by including dopants, indicating that GO/PAA-SnO2 is a promising catalyst. GO/PAA-SnO2 showed strong bactericidal efficacy against Escherichia coli (E. coli) at higher GO concentrations. Molecular docking studies predicted the given nanocomposites, i.e., SnO2, PAA-SnO2, and GO/PAA-SnO2, as potential inhibitors of beta-lactamaseE. coli and DNA gyraseE. coli.