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

Effects of Fertilizers on Copper and Nickel Accumulation and Human Health Risk Assessment of Vegetables and Food Crops

Despite the fact that fertilizers have been used for millennia for sustainable crop production, this high and considerable dependence on fertilizers heightens environmental concerns with the indirect human exposure due to accumulation of toxins in food chain via soil contamination. The purpose of this study is to evaluate the application of fertilizers to the soil and their effect on the accumulation of copper and nickel in spinach (Spinacia oleracea), garlic (Allium sativum), wheat (Triticum aestivum), maize (Zea mays), and barley (Hordeum vulgare); as well as potential health concerns associated with consuming vegetables cultivated on this contaminated land. Samples of available soil, food crops, and human blood were collected from three different Tehsils: Bhalwal, Sahiwal, and Silanwali and were regarded as site 1, site 2 and site 3 respectively. Urea, farmyard manure, and potassium chloride were delivered to Site 1; urea phosphate, manure, and ammonium sulphate were delivered to Site 2; and superphosphate, ammonium phosphate, and nitrate phosphate were delivered to Site 3. Data was subjected to statistical analysis for computing out ANOVA and correlation. Analysis revealed that minimum copper concentration was found in the soil of T. aestivum grown at Site-1 while the inhabitants of Site 3 had the highest concentration of Cu in their blood. The highest level of HIR was found in the human beings that ate the S. oleracea grown at Site 3. It is strongly advised that fertilizers be used sparingly, as their excessive use can cause human health risks

Entropy Generation and Consequences of Binary Chemical Reaction on MHD Darcy–Forchheimer Williamson Nanofluid Flow Over Non-Linearly Stretching Surface

The current article aims to present a numerical analysis of MHD Williamson nanofluid flow maintained to flow through porous medium bounded by a non-linearly stretching flat surface. The second law of thermodynamics was applied to analyze the fluid flow, heat and mass transport as well as the aspects of entropy generation using Buongiorno model. Thermophoresis and Brownian diffusion is considered which appears due to the concentration and random motion of nanoparticles in base fluid, respectively. Uniform magnetic effect is induced but the assumption of tiny magnetic Reynolds number results in zero magnetic induction. The governing equations (PDEs) are transformed into ordinary differential equations (ODEs) using appropriately adjusted transformations. The numerical method is used for solving the so-formulated highly nonlinear problem. The graphical presentation of results highlights that the heat flux receives enhancement for augmented Brownian diffusion. The Bejan number is found to be increasing with a larger Weissenberg number. The tabulated results for skin-friction, Nusselt number and Sherwood number are given. A decent agreement is noted in the results when compared with previously published literature on Williamson nanofluids

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 (C-P), Cur/C-P, and curcumin. Our outcomes suggest that 25 mg Cur/C-P hydrogels are plausible sources for hybrid, multifunctional biological activity.The authors thank the Higher education commission (HEC) Pakistan through NRPU-20-17615 and authors extend their appreciation to the Deanship of Scientific Research at King Khalid University , Saudi Arabia for funding this work through Small Groups Project under Grant Number ( RGP.2/228/44 ).Scopu

Formation of biocompatible MgO/cellulose grafted hydrogel for efficient bactericidal and controlled release of doxorubicin

In this study, MgO-doped CNC-g-PAA hydrogel was synthesized by grafting poly (acrylic acid) (PAA) onto cellulose nanocrystals (CNC) and then doped Magnesium oxide (MgO) using pH 7.0 and 12.0 to obtain an efficient nanocomposite hydrogel for antibacterial and anti-cancer activities. The synthesized nanocomposite hydrogels were evaluated by detailed characterization and confirmed the formation of a well-interconnected porous structure. MgO/CNC-g-PAA (pH = 12.0) exhibited improved bactericidal tendencies towards gram-negative and gram-positive bacteria, which was further investigated by in-silico molecular docking analyses and also examined the reactive oxygen species production by photocatalysis and free radical-scavenging assay. After this, Doxorubicin (DOX), a model anticancer drug, was successfully loaded into nanocomposites (∼79 %) by electrostatic interaction and confirmed pH-triggered based release, which was over 53.7 % in 24 h. Finally, in vitro cytotoxicity-based analysis confirmed the improved antitumor efficacy of nanocomposite hydrogels. These findings revealed that MgO/CNC-g-PAA hydrogels might be prospective carriers for controlled drug delivery.Higher Education Commission (HEC) Pakistan, through NRPU-20-17615 (Muhammad Ikram)

Facile synthesis of copolymerized cellulose grafted hydrogel doped calcium oxide nanocomposites with improved antioxidant activity for anti-arthritic and controlled release of doxorubicin for anti-cancer evaluation

The combination treatment is considered an approach to attaining synergistic impact while minimizing applied dosage. Hydrogels are analogous to the tissue environment attributed to hydrophilic and porous structure. Despite extensive study in biological and biotechnological domains, their restricted mechanical strength and limited functionalities impede their potential uses. Emerging strategies are centred on research and developing nanocomposite hydrogels to combat these issues. Herein, we prepared copolymerized hydrogel by grafting poly-acrylic acid P(AA) onto cellulose nanocrystals (CNC) and adding CNC-g-PAA as dopant (2 and 4 wt%) in calcium oxide (CaO) nanoparticles to generate an effective hydrogel doped nanocomposite (NCH) (CNC-g-PAA/CaO) for biomedical applications such as anti-arthritic, anti-cancer, and antibacterial investigations alongside their comprehensive characterization. CNC-g-PAA/CaO (4 %), compared to other samples, had a substantially higher antioxidant potential (72.21 %). Doxorubicin, a potential chemotherapeutic drug, was then effectively loaded into NCH (99 %) via electrostatic interaction, and pH-triggered based release was found to be >57.9 % in 24 h. Furthermore, molecular docking investigation against targeted protein Cyclin-dependent kinase 2 and in vitro cytotoxicity study verified the improved antitumor effectiveness of CNC-g-PAA and CNC-g-PAA/CaO. These outcomes indicated that hydrogels might serve as potential delivery vehicles for innovative multifunctional biomedical applications.Authors are gratified to Higher Education Commission (HEC) Pakistan, through NRPU project-20-17615 (Dr. Muhammad Ikram)

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

Abstract 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 β-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

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