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.

Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study.

In this study, the density functional theory (DFT) was employed to study the structural, electronic, optical, and thermoelectric characteristics of half-Heusler (HH) FeTaX (X = P or As). Optimization of the structures was achieved using Perdew-Burke-Ernzerhof (PBE) parametrized generalized gradient approximation (GGA). These HH FeTaX (X = P, As) showed indirect bandgaps of 0.882 eV and 0.748 eV, respectively. The predicted density of states (DOS) spectra suggest that Fe-d and Ta-d states contribute predominantly to both valence and conduction bands, whereas P/As-p states contribute less. Optical properties were investigated to assess their potential in optoelectronic applications. The estimated values of various optical parameters and low loss suggest that the studied HH FeTaX (X = P, As) are suitable for optoelectronic device applications. The thermoelectric responses of the studied HH FeTaX (X = P, As) were computed, and their highest power factors at high temperature reflects their usage in thermoelectric devices.

Carbon sphere doped CdS quantum dots served as a dye degrader and their bactericidal behavior analysed with in silico molecular docking analysis.

We have employed a co-precipitation method to synthesize different concentrations of carbon spheres (CSs) doped with cadmium sulfide (CdS) quantum dots (QDs) for catalytic reduction and antibacterial applications. Various morphological and structural characterization techniques were used to comprehensively analyze the CS effect on CdS QDs. The catalytic reduction efficiency of CS-doped CdS QDs was evaluated using rhodamine B dye. The antibacterial efficacy was also assessed against the pathogenic microorganism Escherichia coli (E. coli), and substantial destruction in the inhibitory zone was measured. Finally, the synthesized CS-doped CdS QDs demonstrated favorable results for catalytic reduction and antibacterial applications. Computational studies verified the suppressive impact of these formed QDs on DNA gyrase and ß-lactamase of E. coli.

Comprehensive analysis of novel cubic HgCrO3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications.

The main goal of modern manufacturing is to create products that are affordable, eco-friendly, and energy-efficient. With a focus on HgCrO3, this study sought to discover molecules that meet these requirements. The structural, electrical, thermodynamic, and transport properties of the material were investigated using Wien2K, a full-potential, linearized augmented plane wave program (FP LAPW). Utilizing the generalised gradient approximation (GGA) and lattice constants that have previously produced excellent theoretical and practical findings, structural optimization was carried out. Calculated HgCrO3 magnetic characteristics show that the Cr and Hg atoms are the main contributors to magnetism. Over a temperature range of 0-1200 K and a pressure range of 0-196 GPa, thermodynamic characteristics were evaluated. The thermoelectric properties of HgCrO3 were evaluated using the Boltzmann transport method provided by the BoltzTrap program. This analysis revealed that at room temperature, the figures of merit (ZT) values for HgCrO3 were nearly equal to one. A ZT value close to one indicates that a material has excellent thermoelectric properties and can efficiently convert heat into electricity or vice versa. This investigation highlights the promising thermoelectric capabilities of HgCrO3, which could contribute to more sustainable and energy-efficient technologies in the future.

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.

Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study.

The structural, magnetic, electronic, elastic, vibrational, optical, thermodynamic as well as thermoelectric properties of newly predicted quaternary LiZrCoX (X = Ge, Sn) Heusler compounds are evaluated intricately with the aid of ab initio techniques developed under the framework of density functional theory. The computed structural properties are found to be in tandem with the existing analogous theoretical and experimental facts. Structural optimization has been carried out in three different structural arrangements, i.e., Type-1, Type-2, and Type-3. Further analysis of the optimization curves reveals that the Type-3 phase, which has the least amount of energy, is the most stable structure for the compounds under consideration. The tabulated cohesive energy and formation energy of these compounds depict their chemical as well as thermodynamic stability. The absence of negative phonon frequencies in the phonon band spectrum of the studied compounds depicts their dynamic stability. Similarly, the tabulated second-order elastic constants (Cij) and the linked elastic moduli show their stability in the cubic phase. The calculated value of Pugh's ratio and Cauchy pressure reveal that LiZrCoGe is brittle whereas LiZrCoSn is ductile. Additionally, the optical characteristics of the compounds are studied in terms of the dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity, energy loss function, and optical conductivity. The obtained high value of power factor and figure of merit of the studied lithium-based quaternary compounds predict good thermoelectric behavior in these compounds. Thus, LiZrCoX (X = Ge, Sn) compounds can therefore be used to create innovative and intriguing thermoelectric materials as well as optoelectronic and energy-harvesting equipment.

Designing Click One-Pot Synthesis and Antidiabetic Studies of 1,2,3-Triazole Derivatives.

In the present study, a new series of 1,2,3-triazole derivatives was synthesized via a click one-pot reaction. The synthesized compounds were found to be active during molecular docking studies against targeted protein 1T69 by using the Molecular Operating Environment (MOE) software. The designed and synthesized compounds were characterized by using FT-IR, 1H-NMR and LC-MS spectra. The synthesized triazole moieties were further screened for their α-amylase and α-glucosidase inhibitory activities. The preliminary activity analysis revealed that all the compounds showed good inhibition activity, ranging from moderate to high depending upon their structures and concentrations and compared to the standard drug acarbose. Both in silico and in vitro analysis indicated that the synthesized triazole molecules are potent for DM type-II. Out of all the compounds, compound K-1 showed the maximum antidiabetic activity with 87.01% and 99.17% inhibition at 800 µg/mL in the α-amylase and α-glucosidase inhibition assays, respectively. Therefore these triazoles may be further used as promising molecules for development of antidiabetic compounds.

Cation Incorporation and Synergistic Effects on the Characteristics of Sulfur-Doped Manganese Ferrites S@Mn(Fe2O4) Nanoparticles for Boosted Sunlight-Driven Photocatalysis.

In the present work, sulfur-doped manganese ferrites S@Mn(Fe2O4) nanoparticles were prepared by using the sol-gel and citrate method. The concentration of sulfur varied from 1 to 7% by adding Na2S. The samples were characterized by performing Fourier Transformed Infrared Spectroscopy (FTIR), Energy Dispersive X-ray (EDX), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Ultraviolet-Visible spectroscopy (UV-Visible). The synthesized sulfur-doped manganese ferrites were applied to evaluate the photocatalytic degradation of the dyes. Further, the degradation studies revealed that the nanoparticles successfully degraded the methylene blue dye by adding a 0.006 g dose under the sunlight. The sulfur-doped manganese ferrite nanoparticles containing 3% sulfur completely degraded the dye in 2 h and 15 min in aqueous medium. Thus, the ferrite nanoparticles were found to be promising photocatalyst materials and could be employed for the degradation of other dyes in the future.

Integration of Mn-ZnFe2O4 with S-g-C3N4 for Boosting Spatial Charge Generation and Separation as an Efficient Photocatalyst.

The disposal of dyes and organic matter into water bodies has become a significant source of pollution, posing health risks to humans worldwide. With rising water demands and dwindling supplies, these harmful compounds must be isolated from wastewater and kept out of the aquatic environment. In the research presented here, hydrothermal synthesis of manganese-doped zinc ferrites' (Mn-ZnFe2O4) nanoparticles (NPs) and their nanocomposites (NCs) with sulfur-doped graphitic carbon nitride (Mn-ZnFe2O4/S-g-C3N4) are described. The samples' morphological, structural, and bonding features were investigated using SEM, XRD, and FTIR techniques. A two-phase photocatalytic degradation study of (0.5, 1, 3, 5, 7, 9, and 11 wt.%) Mn-doped ZnFe2O4 NPs and Mn-ZnFe2O4/(10, 30, 50, 60, and 70 wt.%) S-g-C3N4 NCs against MB was carried out to find the photocatalyst with maximum efficiency. The 9% Mn-ZnFe2O4 NPs and Mn-ZnFe2O4/50% S-g-C3N4 NCs exhibited the best photocatalyst efficiency in phase one and phased two, respectively. The enhanced photocatalytic activity of the Mn-ZnFe2O4/50% S-g-C3N4 NCs could be attributed to synergistic interactions at the Mn-ZnFe2O4/50% S-g-C3N4 NCs interface that resulted in a more effective transfer and separation of photo-induced charges. Therefore, it is efficient, affordable, and ecologically secure to modify ZnFe2O4 by doping with Mn and homogenizing with S-g-C3N4. As a result, our current research suggests that the synthetic ternary hybrid Mn-ZnFe2O4/50% S-g-C3N4 NCs may be an effective photocatalytic system for degrading organic pollutants from wastewater.

Magnetic, Electronic, and Optical Studies of Gd-Doped WO3: A First Principle Study.

Tungsten trioxide (WO3) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO3 and gadolinium (Gd)-doped WO3 are being investigated using density functional theory. For exchange-correlation potential energy, generalized gradient approximation (GGA+U) is used in our calculations, where U is the Hubbard potential. The estimated bandgap of pure WO3 is 2.5 eV. After the doping of Gd, some states cross the Fermi level, and WO3 acts as a degenerate semiconductor with a 2 eV bandgap. Spin-polarized calculations show that the system is antiferromagnetic in its ground state. The WO3 material is a semiconductor, as there is a bandgap of 2.5 eV between the valence and conduction bands. The Gd-doped WO3's band structure shows few states across the Fermi level, which means that the material is metal or semimetal. After the doping of Gd, WO3 becomes the degenerate semiconductor with a bandgap of 2 eV. The energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations is negative, so the Gd-doped WO3 system is AFM. The pure WO3 is nonmagnetic, where the magnetic moment in the system after doping Gd is 9.5599575 µB.

Improvement in Optoelectronic Properties of Bismuth Sulphide Thin Films by Chromium Incorporation at the Orthorhombic Crystal Lattice for Photovoltaic Applications.

By using the chemical bath deposition approach, binary bismuth sulphides (Bi2S3) and chromium-doped ternary bismuth sulphides (Bi2-xCrxS3) thin films were effectively produced, and their potential for photovoltaic applications was examined. Structural elucidation revealed that Bi2S3 deposited by this simple and cost-effective method retained its orthorhombic crystal lattice by doping up to 3 at.%. The morphological analysis confirmed the crack-free deposition, hence making them suitable for solar cell applications. Optical analysis showed that deposited thin films have a bandgap in the range of 1.30 to 1.17 eV, values of refractive index (n) from 2.9 to 1.3, and an extinction coefficient (k) from 1.03 to 0.3. From the Hall measurements, it followed that the dominant carriers in all doped and undoped samples are electrons, and the carrier density in doped samples is almost two orders of magnitude larger than in Bi2S3. Hence, this suggests that doping is an effective tool to improve the optoelectronic behavior of Bi2S3 thin films by engineering the compositional, structural, and morphological properties.

Construction of a binary S-scheme S-g-C3N4/Co-ZF heterojunction with enhanced spatial charge separation for sunlight-driven photocatalytic performance.

A step-scheme (S-scheme) photocatalyst made of sulfurized graphitic carbon nitride/cobalt doped zinc ferrite (S-g-C3N4/Co-ZF) was constructed using a hydrothermal process because the building of S-scheme systems might increase the lifespan of highly reactive charge carriers. Utilizing cutting-edge methods, the hybrid photocatalyst was evaluated by employing TEM, XPS, XRD, BET, FTIR, transient photo-response, UV-vis, EIS and ESR signals. In order to create a variety of binary nanocomposites (NCs), nanoparticles (NPs) of 6% cobalt doped zinc ferrite (Co-ZF) were mixed with S-g-C3N4 at various concentrations, ranging from 10 to 80 wt%. For photocatalytic dye removal, a particular binary NC constructed between S-g-C3N4 and Co-ZF produces a huge amount of catalytic active sites. The findings showed that loading of S-g-C3N4 on 6% Co-ZF NPs serves as a good heterointerface for e-/h+ separation and transportation through the S-scheme S-g-C3N4/Co-ZF heterojunction. By boosting the hybrid system's BET surface area for the photocatalytic process, the addition of 6% Co-ZF improves the system's ability to absorb more sunlight and boosts its photocatalytic activity. The highest photo-removal effectiveness (98%), which is around 2.45 times higher than that of its competitors, was achieved by the hybrid photocatalyst system with an ideal loading of 48% Co-ZF. Furthermore, the trapping studies showed that the primary species involved in the MB aqueous photo-degradation were ˙OH- and h+.

Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study.

The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

Effect of organic solvents on solvatochromic, fluorescence, and electrochemical properties of synthesized thiazolylcoumarin derivatives.

In this present investigation, thiazolylcoumarin derivatives (5a-5k) were synthesized from thiosemicarbazide, ethyl acetoacetate, and naphthaldehyde through a multistep route. The formation of thiazolylcoumarin derivatives with bioactive scaffolds was confirmed through nuclear magnetic resonance spectroscopy. A solvatochromic study of synthesized thiazolylcoumarin derivatives was carried out using ultraviolet-visible methods for dimethylformamide (DMF), ethyl acetate, and ethanol solvents. The redox behaviour of as-synthesized thiazolylcoumarin derivatives (5a-5k) was examined in dimethyl sulphoxide by conducting an electrochemical study. Fluorescence properties of thiazolylcoumarin derivatives were studied in DMF, ethanol, and ethyl acetate to visualize the solvent effect on the emitting ability of thiazolylcoumarin derivatives.

Multi-biological combined system: A mechanistic approach for removal of multiple heavy metals.

In this work, interactions of diverse fungal species by the manipulation of cell concentrations has been utilized as the driving feature for the removal of hazardous multi-metals from the aqueous solutions. This study is focused on the exploitation of internal structures of microbes as a repository of lead (Pb(II)) and nickel (Ni(II)). For the concerned purpose 24 heavy metal resistant fungi are isolated from different industrial waste sites to form different microbial combinations as a single unit 'consortia' for achieving highest possible removal rates. Polymerase chain reaction and DNA sequencing are involved for the biochemical characterization and phylogenetic analysis of the screened isolates. The identification and screening studies reveal isolated strains as two Pb resistant fungi viz. K1SF-Pb15 (Aspergillus terreus) and SEF-Pb (Talaromyces islandicus) which have shown metal removal up to 93% and two Ni(II) tolerant fungal isolates namely, MEF-Ni-11 (Neurospora crassa) and Ni-1 (Aspergillus flavus) with removal efficiency of more than 91%. Relationship has been validated between the biosorption capacity and efficiency of the novel consortium under the influence of variable pH, time duration, initial concentration of Pb(II) and Ni(II), and inoculum size which has led to the foundation of effective and economical parameters for its exploitation in practical fields. The fungal consortia when applied on various industrial effluents has exhibited more than 95% of removal for both Pb(II) and Ni(II) simultaneously. The detailed mechanistic insight has shown the involvement of physical, chemical and ionic forces for the removal of heavy metals. So the designed novel multi-biological combined system acted as a repository for Pb(II) and Ni(II) ions with a greater potential which can be guided by the mechanistic methodology for the retrieval and remediation of multiple heavy metals from the real waste water samples.