Synthesis, crystal structure, characterization and antimicrobial activities of ternary chiral mononuclear Schiff base copper(II) complexes.

[CuL(tmen)] is a sequence of four ternary mononuclear Schiff base copper(II) complexes that are derived from L-valine, suitable 5'-substituted-2'-hydroxyacetophenones (where the substituents are -Cl for L, -Me for L, -OMe for L, and -H for L), and tmen (where tmen-N,N,N',N' tetramethyl ethylenediamine). Without isolating the Schiff base ligand or producing any other intermediate products, all of the complexes were synthesised. These compounds were identified using elemental analysis, molar conductance, UV-Vis, FTIR, EPR, VSM-RT, and CD spectra.

Cyclic Voltammetry Study and Solar Light Assisted Photocatalytic Activity of the CeFeO/CeO/FeO Composite.

The semiconducting nature of CeFeO/CeO/FeO nanocomposite has permitted the degradation of the organic toxic dye methylene blue under the irradiation of ultraviolet and visible light portions of solar radiation. Fullprof-assisted Rietveld refinement analysis, performed using the Match software, has revealed the orthorhombic nature of CeFeO. In addition, in the synthesized material, the cubic phase byproduct CeO was found due to the highly oxidizing nature of the cerium element.

Electrochemical Applications Reveal Enhanced Photocatalytic Performance of TiO -Doped ZnS Nanocomposites.

The titanium dioxide (TiO) nanoparticles were prepared by hydrothermal methods at ambient temperature. Based on XRD analysis, the average crystallite size of pure TiO nanoparticles and those doped with ZnS was calculated to be 58 and 54 nm, respectively. At an angle of 25.

Impact of non-covalent interactions on the solvation of ovalbumin in an aqueous environment of different pHs: Thermodynamic and diffusion studies.

The solvation behavior of protein is an important factor in protein-based food products. In the present study, the xylitol (XY) - ovalbumin (OVN) interaction in an aqueous solution of different pH conditions is analyzed in two methods. In one method, the thermodynamic parameters Gibbs free energy, free volume, and internal pressure are calculated by using ultrasonic velocity, density, and viscosity in addition the refractive index is also measured.

Photocatalytic activity of ZnO doped Nano hydroxyapatite/GO derived from waste oyster shells for removal of Methylene blue.

Hydroxyapatite (HAp) stands as an inorganic compound, recognized as a non-toxic, bioactive ceramic, and its composition closely resembles that of bone material. In this study, nHAp was prepared from waste oyster shells, which are biowaste rich in calcium carbonate. nHAp with its unique catalytic property can be used as an adsorbent in various fields, including wastewater treatment.

Benzylidene-isophorone hybrids with strong anticancer activity.

Isophorone is a cyclic ketone that has gained significant attention in the field of organic chemistry due to its versatile reactivity and structural attributes. Derivatives of isophorone offer a broad spectrum of applications ranging from pharmaceuticals to polymer chemistry. With the aim of developing novel hybrid structures based on benzylidene by combining with isophorone scaffold, we report 3 derivatives of the benzylidene-isophorone hybrids and its potent anticancer activity.

Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.

Context: This study delves into hole-electron transport and distribution properties inherent in mono-brominated dibenzofuran (DBF) and dibenzothiophene (DBT) isomers. As determined by frontier molecular orbitals, all brominated structures have narrower bandgaps than their primary structures. The TD-DFT calculation showed that 2BDBT had the highest absorption wavelength of all molecules at 315.

Evaluation of cytocompatibility and cell proliferation of electrospun chitosan/polyvinyl alcohol/montmorillonite clay scaffold with l929 cell lines in skin regeneration activity and in silico molecular docking studies.

The present investigation describes the development of a novel Chitosan/Polyvinyl Alcohol/Montmorillonite Clay (CS/PVA/MMT) scaffold by adopting an electrospinning method, and their biocompatibility was evaluated in vitro with L929 fibroblast cell line to ascertain its use in wound healing applications. The fabricated scaffold was characterized using analytical techniques. FT-IR measurement exhibited the existence of relevant functional groups and XRD implies scaffolds' amorphous nature.

Crystal growth, Hirshfeld analysis, optical, thermal, mechanical, and third-order non-linear optical properties of Cyclohexylammonium picrate (CHAP) single crystal.

The organic single crystals of Cyclohexylammonium picrate (CHAP) had been grown using the method of slow evaporation solution growth. A determination was made regarding the solubility of the substance. The crystal's lattice cell parameters and morphology were characterized using single-crystal X-ray diffraction and powder X-ray diffraction techniques.

Computational analysis of anti-cancer drug hydroxyurea adsorption on nanocages of gold, silver and copper: SERS and DFT assessment.

The use of nanostructures in targeted drug delivery is effective in decreasing anticancer drug toxicity. Here, we discuss the theoretically predicted adsorption and interaction behavior of hydroxyurea [HU] with nano metal cages (nmC). HU interact the nmC through the N4 in primary amine with energies of -29.

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate.

The organofluorine hexahydropyrimidine derivatives are used in the drug discovery due to its steric nature to hydrogen and its extreme electronegativity. The Ethyl 5-hydroxy-2-thioxo-4-(-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate (ETP5C) compound was synthesized and characterized by NMR (C and H), FT-IR and UV-Vis spectroscopic techniques for experimentally and theoretically and elemental analyses, mass spectra also investigated. The most stable structure of synthesized molecule was studied by PES analysis in gas and liquid medium.

Eco-friendly K-10 Clay-Mediated [3 + 3] Spiroannulation of Morita-Baylis-Hillman Adduct of Isatin with Anthracene: Synthesis of Green Fluorophore Compounds.

An easy and simple spiroannulation of the Morita-Baylis-Hillman adduct of isatin derivatives with anthracene was achieved in moderate-to-good yields (37-75%). The spiroderivatives synthesized in this work exhibited green fluorescence properties. The reaction occurred in metal-free eco-friendly K-10 clay-mediated conditions.

Structural, optical, and thermoluminescence characterizations of 1 mol% Dyion-activated Fluro Boro-phosphate glass for photonic devices.

A novel Fluro boro-phosphate host matrix doped with the 1 mol% of Dy ions (50BO + 20PO + 10TiO + 10SrCO + 4BaF + 5BaCO + 1DyO) was prepared using a conventional melt-quenching mechanism, and its structural characteristics were explored through the Powder-XRD, FT-IR, FT-Raman, EDAX and SEM spectroscopic analysis. The XRD spectrum of the glass confirmed its non-crystalline or amorphous structure. FT-IR and FT-Raman spectrum studies revealed that various borate and phosphate groups present with a variety of stretching and bending vibrations.

Thermal, morphology and bacterial analysis of pH-responsive sodium carboxyl methylcellulose/ fumaric acid/ acrylamide nanocomposite hydrogels: Synthesis and characterization.

In this present investigation, sodium carboxymethyl cellulose grafted with Fumaric acid/Acrylamide (CMC/FA/AAm=CFA) hydrogel and their silver nanocomposite hydrogels (CFA-Ag , x = 5, 10 and 20) were developed by simple, cost effective and ecofriendly greener method. Mint leaf extract was used as an efficient natural reducing agent due to presence of active and antioxidant potential of polyphenol and flavonoid components. Swelling equilibrium of CFA hydrogel showed S% 3000 both in pH medium and distilled water.

Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling.

As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug, and it was the first drug approved for the treatment of anti-pox virus in the US. However, the effectiveness of this drug against COVID-19 has not yet been explored.

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C).

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis.

Effect of Biofloc Technology Enriches the Growth of Litopenaeus vannamei (Boone, 1931).

The use of probiotics in shrimp farms has expanded as an alternative to antibiotics, improving shrimp health, growth, disease control and water quality. However, the efficacy of probiotics in intensive systems using biofloc remains uncertain. This study investigated bioremediation and biocontrol of commercial probiotics using biofloc, analysing water quality and bacterial groups influencing shrimp performance.

Preparation of a Pt(II)-3-Hydroxy-2-tolyl-4-chromen-4-one Complex Having Antimicrobial, Anticancerous, and Radical Scavenging Activities with Related Computational Studies.

A novel benzopyran-based platinum (II)-3-hydroxy-2-tolyl-4-chromen-4-one (HToC) complex has been prepared and studied by UV-visible spectrophotometry. The study is based on the colored complexation between Pt(II) and HToC in the pH range of 8.92-9.

Mechanistic vision on polypropylene microplastics degradation by solar radiation using TiO nanoparticle as photocatalyst.

Microplastics are emerging contaminants owing to their occurrence and distribution in everywhere the ecosystem and leading to major environmental problems. Management methods are more suitable for larger-sized plastics. Here, the current study elucidates that, TiO photocatalyst under sunlight irradiation actively mitigates polypropylene microplastics (pH 3, 50 h) in an aqueous medium.

Effect of metal ion on optical, photoluminescence, morphological, and photocatalytic properties of ZnS nanoparticles.

The semiconducting materials of pure zinc sulfide (ZnS), 2.5 wt%, 5.0 wt%, 7.

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron).

The DFT B3LYP-LAND2DZ technique is used to examine interactions of Methyl nicotinate with copper selenide and zinc selenide clusters. The existence of reactive sites is determined using ESP maps and Fukui data. The energy variations between HOMO and LUMO are utilised to calculate various energy parameters.

Synthesis, antimycobacterial screening, molecular docking, ADMET prediction and pharmacological evaluation on novel pyran-4-one bearing hydrazone, triazole and isoxazole moieties: Potential inhibitors of SARS CoV-2.

The respiratory infection tuberculosis is caused by the bacteria Mycobacterium tuberculosis and its unrelenting spread caused millions of deaths around the world. Hence, it is needed to explore potential and less toxic anti-tubercular drugs. In the present work, we report the synthesis and antitubercular activity of four different (hydrazones 7-12, O-ethynyl oximes 19-24, triazoles 25-30, and isoxazoles 31-36) hybrids.

Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations.

First-principle calculations were systematically carried out to explore the structural and electronic properties of the non-covalent interaction of procainamide (PA) anti-arrhythmias drug molecules on silver-loaded and gold-loaded silica nanostructures. Computed adsorption energies presented a higher affinity of PA towards the Ag-SiO as compared with Au-SiO surfaces. The non-covalent interaction analysis revealed a weak van der Waals type of forces and hydrogen bonding, associated with a noticeable repulsive steric interaction.

Dissipative MHD free convective nanofluid flow past a vertical cone under radiative chemical reaction with mass flux.

Recently, Nanoparticles have supplied diverse challenges to several scientific issues. Nanoparticles dispersed in a variety of conventional fluids can change the flow and heat transmission properties of the fluids. The mathematical technique is used in this work to investigate the MHD water-based nanofluid flow via an upright cone.