Size-controlled synthesis of La and chitosan doped cobalt selenide nanostructures for catalytic and antibacterial activity with molecular docking analysis.

Co-precipitation method was adopted to synthesize ternary heterostructure catalysts La/CS-CoSe NSs (lanthanum/chitosan­cobalt selenide nanostructures) without the use of a surfactant. During synthesis, a fixed amount (3 wt%) of CS was doped with 2 and 4 wt% La to control the growth, recombination rate and stability of CoSe NSs. The doped samples served to enhance the surface area, porosity and active sites for catalytic degradation of rhodamine B dye and antibacterial potential against Staphylococcus aureus (S. aureus). Additionally, the synthesized catalysts were examined for morphological, structural and optical characteristics to assess the influence of dopants to CoSe. XRD spectra verified the hexagonal and cubic structure of CoSe, whereas the porosity of the undoped sample (CoSe) increased from 45 to 60 % upon incorporation of dopants (La and Cs). Among the samples analyzed during this study, 4 % La/CS-CoSe exhibited significant bactericidal behavior as well as the highest catalytic reduction of rhodamine B dye in a neutral environment. Molecular docking analysis was employed to elucidate the underlying mechanism behind the bactericidal activity exhibited by CS-CoSe and La/CS-CoSe NSs against DHFRS. aureus and DNA gyraseS. aureus.

Outstanding Performance of Mg/g-C3N4-Doped Al2O3 Serving as a Nanocatalyst and Its Bactericidal Behavior: An In Silico Molecular Docking Study.

A coprecipitation approach was employed to synthesize aluminum oxide (Al2O3) with a fixed quantity of graphitic carbon nitride (g-C3N4) and various concentrations of Mg (2 and 4 wt. %). The main objective of this research is to explore and enhance the dye degradation potential and antimicrobial efficacy of synthesized pristine and doped Al2O3 with molecular docking analysis. Al2O3 has potent mechanical, thermal, antimicrobial, phosphoric, optical, and electrical properties, but it leaches into water and has a high band gap and low refractive index. g-C3N4 was incorporated into Al2O3 to increase the degradation potency. The incorporation of Mg enhances the metal oxide characteristics and performance in catalysis. XRD patterns revealed the orthorhombic phase of Al2O3. The SAED pattern of Al2O3 and (2 and 4 wt %) Mg/g-C3N4-Al2O3 nanostructures (NSs) showed bright polycrystalline rings. UV-visible spectra showed the absorption of Al2O3 at 289 nm, and upon doping, a blue shift was accompanied. The EDS spectra indicated the existence of Al, O, Na, and Mg, thereby verifying the elemental composition of the pristine and doped samples. TEM images revealed the nanowires (NWs) of Al2O3. The NSs demonstrated outstanding catalytic performance for the remediation of RhB dye in a basic medium of around 97.36%. Mg/g-C3N4-Al2O3 (4 wt %) exhibited a notable augmentation in the inhibition zone, measuring 5.25 mm, when exposed to high-level doses against Staphylococcus aureus. In silico predictions have recently shed light on the underlying mystery of the bactericidal actions of these doped NSs against specific enzyme targets such as DNA gyraseS. aureus.

Catalytic degradation of rhodamine blue and bactericidal action of AgBr and chitosan-doped CuFe2O4 nanostrucutres evidential molecular docking analysis.

The harmful cationic dyes present in industrial waste significantly decrease the effectiveness of remedy operations. Considering the horrendous impact of these dyes on the environment and biodiversity, silver bromide (AgBr) and chitosan (CS) doped copper ferrite (CuFe2O4) nanostructures (NSs) were prepared by the co-precipitation route. In this work, The surface characteristics of CuFe2O4 can be altered by CS, potentially enhancing its catalytic reaction compatibility. The functional groups in CS interact with the surface of CuFe2O4, influencing its catalytic behavior. AgBr can have an impact on the dynamics of charge carriers in the composite. Better charge separation and transfer which is essential for catalytic processes. The catalytic degradation of RhB was significantly enhanced (100 %) using 4 wt% of AgBr-doped CS-CuFe2O4 catalysts in a basic medium. The significant inhibitory zones (9.25 to 17.95 mm) inhibitory in maximum doses were seen against Gram-positive bacteria (S. aureus). The bactericidal action of AgBr/CS-doped CuFe2O4 NSs against DNA gyraseS.aureus and tyrosyl-tRNAsynthetase S. aureus was rationalized using molecular docking studies, which supported their function as inhibitors.

Dye Degradation, Antimicrobial Activity, and Molecular Docking Analysis of Samarium-Grafted Carbon Nitride Doped-Bismuth Oxobromide Quantum Dots.

Various concentrations of samarium-grafted-carbon nitride (Sm-g-C3N4) doped-bismuth oxobromide (BiOBr) quantum dots (QDs) are prepared by the co-precipitation method. Elemental evaluation, morphological, optical, and functional group assessment are studied employing characterization techniques. Based on the XRD pattern analysis, it is determined that BiOBr exhibits a tetragonal crystal structure. The electronic spectroscopy revealed an absorption peak for BiOBr at 315 nm and the bandgap energy (E g) decreasing from 3.9 to 3.8 eV with the insertion of Sm-g-C3N4. The presence of vibrational modes related to BiOBr at 550 cm-1 is confirmed through FTIR spectra. TEM revealed that pure BiOBr possessed non-uniform QDS, and agglomeration increased with the addition of Sm-g-C3N4. The catalytic performance of Sm-g-C3N4 into BiOBr (6 mL) in a neutral medium toward rhodamine B exhibited excellent results (99.66%). The bactericidal activity is evaluated against multi-drug resistance (MDR) Escherichia coli once the surface area is increased by dopant and the measured inhibition zone is assessed to be 3.65 mm. Molecular docking results supported the in vitro bactericidal potential of Sm-g-C3N4 and Sm-g-C3N4 doped-BiOBr as DNA gyraseE. coli inhibitors. This study shows that the novel Sm-g-C3N4 doped-BiOBr is a better catalyst that increases specific semiconductor's catalytic activity (CA).

Antimicrobial potential and rhodamine B dye degradation using graphitic carbon nitride and polyvinylpyrrolidone doped bismuth tungstate supported with in silico molecular docking studies.

The environmental-friendly hydrothermal method has been carried out to synthesize Bi2WO6 and g-C3N4/PVP doped Bi2WO6 nanorods (NRs) by incorporating different concentrations of graphitic carbon nitride (g-C3N4) as well as a specified quantity of polyvinylpyrrolidone (PVP). Bi2WO6 doped with g-C3N4 provides structural and chemical stability, reduces charge carriers, degrades dyes, and, owing to lower bandgap energy, is effective for antibacterial, catalytic activity, and molecular docking analysis. The purpose of this research is the treatment of polluted water and to investigate the bactericidal behavior of a ternary system. The catalytic degradation was performed to remove the harmful rhodamine B (RhB) dye using NaBH4 in conjunction with prepared NRs. The specimen compound demonstrated antibacterial activity against Escherichia coli (E. coli) at both high and low concentrations. Higher doped specimens of g-C3N4/PVP-doped Bi2WO6 exhibited a significant improvement in efficient bactericidal potential against E. coli (4.55 mm inhibition zone). In silico experiments were carried out on enoyl-[acylcarrier-protein] reductase (FabI) and ß-lactamase enzyme for E. coli to assess the potential of Bi2WO6, PVP doped Bi2WO6, and g-C3N4/PVP-doped Bi2WO6 NRs as their inhibitors and to justify their possible mechanism of action.

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.

Enhanced Industrial Dye Degradation and Antibacterial Activity Supported by the Molecular Docking Study of Yttrium and Carbon Sphere-Doped Lanthanum Oxide Nanostructures.

As the population grows, the scientific community remains focused on researching new materials, methods, and devices to ensure the availability of safe drinking water. The main aim of this research was to decrease the recombination rate of the charge carriers of La2O3 and enhance the catalytic and antimicrobial activity by employing Y/Cs- doped La2O3, respectively. In the current study, different concentrations of yttrium (Y) and a fixed amount of carbon spheres (Cs) doped into lanthanum oxide (La2O3) nanostructures (NSs) were synthesized by the coprecipitation technique. Cs are used as a cocatalyst as they have a high surface area and small size attributed to increased active sites and decreased recombination rate. Moreover, Y was further incorporated as it activates the generation of reactive oxygen species in the inhibition zone, enhancing the antibacterial activity and reducing the emission intensity. Advanced techniques were utilized to determine the structural properties, optical emission and absorption, elemental composition, and d-spacing of the synthesized samples. The reported ternary catalyst works efficiently, improving the catalytic activity and bactericidal potential. Moreover, in silico molecular docking studies, Cs-doped La2O3 and Y/Cs-doped La2O3 nanostructures toward DNA gyrase Escherichia coli showed good efficacy for antibacterial activity.

Anomalous catalytic and antibacterial activity confirmed by molecular docking analysis of silver and polyacrylic acid doped CeO2 nanostructures.

This research presents the novel synthesis of CeO2 nanostructures (NSs) doped with a fixed amount of capping agent (polyacrylic acid-PAA) and different concentrations (0.01 and 0.03) of silver (Ag). This work aimed to examine the catalytic and antibacterial efficacy with evidential molecular docking analysis of Ag/PAA doped CeO2. Systematic characterization was used to analyze the effect of Ag and a capping agent on crystal structure, morphology, absorbance wavelength, and the exciton recombination rate of CeO2. The silver metal and capping agent (PAA) were added into CeO2 to reduce the size of NSs, enhancing the catalytic efficacy. These binary dopants (Ag-PAA) based CeO2 revealed remarkable results for catalytic de-colorization of rhodamine B dye and antimicrobial potential as the dopants provide more active sites. Notably, (0.03) Ag/PAA doped CeO2 NSs exhibited a substantial catalytic reduction (98.9%) of rhodamine B dye in an acidic medium. The higher doped CeO2 revealed a significant inhibition zone (3.75 mm) against Escherichia coli at maximal concentration. Furthermore, in silico docking showed the possible inhibitory impact of produced nanomaterials on the fatty acid biosynthesis enzymes FabI and FabH.

Catalytic performance and antibacterial behaviour with molecular docking analysis of silver and polyacrylic acid doped graphene quantum dots.

In this research, a fixed concentration (3 wt%) of Ag/PAA and PAA/Ag doped graphene quantum dots (GQDs) were synthesized using the co-precipitation technique. A variety of characterization techniques were employed to synthesize samples to investigate their optical, morphological, structural, and compositional analyses, antimicrobial efficacy, and dye degradation potential with molecular docking analysis. GQDs have high solubility, narrow band gaps, and are suitable for electron acceptors and donors but show less adsorption and catalytic behavior. Incorporating polyacrylic acid (PAA) into GQDs increases the catalytic and antibacterial activities due to the carboxylic group (-COOH). Furthermore, introducing silver (Ag) increased the degradation of dye and microbes as it had a high surface-to-volume ratio. In addition, molecular docking studies were used to decipher the mechanism underlying the bactericidal action of silver and polyacrylic acid-doped graphene quantum dots and revealed inhibition of ß-lactamase and DNA gyrase.

Synthesis of curcuma longa doped cellulose grafted hydrogel for catalysis, bactericidial and insilico molecular docking analysis.

Curcumin (diferuloylmethane), the primary curcuminoid in turmeric rhizome, has been acknowledged as a bioactive compound for numerous pharmacological activities. Nonetheless, the hydrophobic nature, rapid metabolism, and physicochemical and biological instability of this phenolic compound correspond to its poor bioavailability. So, recent scientific advances have found many components and strategies for enhancing the bioavailability of curcumin with the inclusion of biotechnology and nanotechnology to address its existing limitations. Therefore, In this study, copolymerized aqua-gel was synthesized by graft polymerization of poly-acrylic acid (P-AA) on cellulose nanocrystals (CNC), after that Curcuma longa (Cur) was incorporated as dopant (5, 10, 15, and 25 mg) in hydrogel (Cur/C-P) as a stabilizing agent for evaluation of bacterial potential and sewage treatment. The antioxidant tendency of 25 mg Cur/C-P was much higher (72.21 %) than other samples and displayed a catalytic activity of up to 93.89 % in acidic conditions and optimized bactericidal inclinations toward gram-positive bacterial strains. Furthermore, ligand binding was conducted against targeted protein enoyl-[acylcarrier-protein] reductase (FabI) enzyme to comprehend the putative mechanism of microbicidal action of CNC-PAA (CP), Cur/C-P, and curcumin. Our outcomes suggest that 25 mg Cur/C-P hydrogels are plausible sources for hybrid, multifunctional biological activity.

Multiple phases of yttrium-doped molybdenum trioxide nanorods as efficient dye degrader and bactericidal agents with molecular docking analysis.

Contaminants removal is usually becoming an exciting subject of research from water considering their environmental and ecological effects. This work provides pathways to remove organic pollutants from water via nanomaterials and is used as an antibiotic against bacteria like Escherichia coli (E. coli). In this study, molybdenum trioxide (MoO3) and yttrium (Y) doped (2 and 4%) MoO3 nanorods were synthesized by co-precipitation method. Advanced characterization techniques have been introduced to study textural structures, morphological developments, and optical characteristics of produced products. X-ray diffraction studied multiple crystalline structures of prepared samples as hexagonal, orthorhombic, and monoclinic of pure MoO3 with decrease in crystallinity and crystallite size upon Y doping. UV-visible spectroscopy unveiled a redshift (bathochromic effect) in absorption pattern attributed to band gap energy (Eg) decreases. Photoluminescence spectra examined the recombination rate of electrons (e-) and holes (h+) as charge carriers. A sufficient catalytic activity (CA) was observed against methylene blue (MB) dye in an acidic medium (99.74%) and efficient bactericidal action was studied against (E. coli) with zone of inhibition (5.20 mm) for 4% Y-doped MoO3. In addition, in silico docking demonstrated potential inhibitory effect of produced nanomaterials on FabH and FabI enzymes of fatty acid biosynthesis.

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.

Catalytic evaluation and in vitro bacterial inactivation of graphitic carbon nitride/carbon sphere doped bismuth oxide quantum dots with evidential in silico analysis.

Herein, Bi2O3 quantum dots (QDs) have been synthesized and doped with various concentrations of graphitic carbon nitride (g-C3N4) and a fixed amount of carbon spheres (CS) using a co-precipitation technique. XRD analysis confirmed the presence of monoclinic structure along the space group P21/c and C2/c. Various functional groups and characteristic peaks of (Bi-O) were identified using FTIR spectra. QDs morphology of Bi2O3 showed agglomeration with higher amounts of g-C3N4 by TEM analysis. HR-TEM determined the variation in the d-spacing which increased with increasing dopants. These doping agents were employed to reduce the exciting recombination rate of Bi2O3 QDs by providing more active sites which enhance antibacterial activity. Notably, (6 wt%) g-C3N4/CS-doped Bi2O3 exhibited considerable antimicrobial potential in opposition to E. coli at higher values of concentrations relative to ciprofloxacin. The (3 wt%) g-C3N4/CS-doped Bi2O3 exhibits the highest catalytic potential (97.67%) against RhB in a neutral medium. The compound g-C3N4/CS-Bi2O3 has been suggested as a potential inhibitor of ß-lactamaseE. coli and DNA gyraseE. coli based on the findings of a molecular docking study that was in better agreement with in vitro bactericidal activity.

Chitosan grafted polyacrylic acid doped MnO2 nanocomposite an efficient dye degrader and antimicrobial agent.

Manganese dioxide (MnO2) nanorods and (3, 6, and 9 mL) chitosan grafted polyacrylic acid (CS-g-PAA) doped MnO2 were prepared hydrothermally. The study objective is to decrease the recombination rate of MnO2 upon doping to enhance the dye degradation efficiency and antimicrobial activity. The doping-dependent properties of CS-g-PAA on phase identification, functional groups, optical characteristics, elemental compositions, and morphological analyses of MnO2 nanorods were conducted using systematic characterization techniques. XRD pattern shows that MnO2 has a tetragonal structure, with increased crystallite size (15.87 to 29.36 nm) upon doping. The TEM analysis showed that MnO2 has nanorods and that CS-g-PAA doped MnO2 displayed nanoflakes-like structures. The decrease in electron-hole pair recombination rate on doping was verified by PL spectroscopy, demonstrating the enhanced catalytic activity. Moreover, adding grafted binary polymers to MnO2 inhibits bacterial cell growth by binding with the negatively charged cell wall and preventing biofilm formation. The 9 mL doped sample displayed a maximum degradation (99.27 %) in a neutral medium and 85.84 % antimicrobial efficiency against E. coli. The enoyl-acyl carrier protein reductase (FabIE. coli) and DNA gyrase(E. coli) were inhibited by these CS-g-PAA doped MnO2 nanostructures (NSs), as shown by in silico molecular docking studies.

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.

Correction: Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies.

[This corrects the article DOI: 10.1039/D2RA07238F.].

Facile Synthesis of Vanadium Oxide/Carbon Spheres-Doped Nickel Oxide Functioned as a Nanocatalyst and Bactericidal Behavior with Molecular Docking Analysis.

Vanadium oxide (V2O5) and carbon spheres (Cs)-doped NiO2 nanostructures (NSs) were prepared using the co-precipitation approach. Several spectroscopic and microscopic techniques, including X-ray diffraction (XRD), UV-vis, FTIR, TEM, and HR-TEM investigations, were used to describe the as-synthesized NSs. The XRD pattern exhibited the hexagonal structure, and the crystallite size of pristine and doped NSs was calculated as 29.3, 32.8, 25.79, and 45.19 nm, respectively. The control sample (NiO2) showed maximum absorption at 330 nm, and upon doping, a redshift was observed, leading to decreased band gap energy from 3.75 to 3.59 eV. TEM of NiO2 shows agglomerated nonuniform nanorods exhibited with various nanoparticles without a specific orientation; a higher agglomeration was observed upon doping. The (4 wt %) V2O5/Cs-doped NiO2 NSs served as superior catalysts with a 94.21% MB reduction in acidic media. The significant antibacterial efficacy was estimated against Escherichia coli by measuring the zone of inhibition (3.75 mm). Besides their bactericidal analysis, V2O5/Cs-doped NiO2 was shown to have a binding score of 6.37 for dihydrofolate reductase and a binding score of 4.31 for dihydropteroate synthase in an in silico docking study of E. coli.

Corrigendum: Strontium-doped chromium oxide for RhB reduction and antibacterial activity with evidence of molecular docking analysis.

[This corrects the article DOI: 10.3389/fchem.2023.1167701.].

Strontium-doped chromium oxide for RhB reduction and antibacterial activity with evidence of molecular docking analysis.

The emergence of multi-drug resistance (MDR) in aquatic pathogens and the presence of cationic dyes are the leading causes of water contamination on a global scale. In this context, nanotechnology holds immense promise for utilizing various nanomaterials with catalytic and antibacterial properties. This study aimed to evaluate the catalytic and bactericidal potential of undoped and Sr-doped Cr2O3 nanostructures (NSs) synthesized through the co-precipitation method. In addition, the morphological, optical, and structural properties of the resultant NSs were also examined. The optical bandgap energy of Cr2O3 has been substantially reduced by Sr doping, as confirmed through extracted values from absorption spectra recorded by UV-Vis studies. The field-emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM) micrographs illustrate that the composition of Cr2O3 primarily consisted of agglomerated, irregularly shaped NSs with a morphology resembling nanoflakes. Moreover, the presence of Sr in the lattice of Cr2O3 increased the roughness of the resulting NSs. The catalytic activity of synthesized NSs was analyzed by their reduction ability of Rhodamine B (RhB) dye in the dark under different pH conditions. Their antibacterial activity was evaluated against MDR Escherichia coli (E. coli). Sr doping increased antibacterial efficiency against MDR E. coli, as indicated by inhibition zone measurements of 10.15 and 11.75 mm at low and high doses, respectively. Furthermore, a molecular docking analysis was conducted to determine the binding interaction pattern between NSs and active sites in the target cell protein. The findings corroborated antimicrobial test results indicating that Sr-Cr2O3 is the most effective inhibitor of FabH and DHFR enzymes.