Experimental and theoretical investigation of allylated chitosan and acrylic acid-based smart polymer hydrogel for the removal of brilliant green from aqueous media.

Smart polymer hydrogels with superior dye adsorption (brilliant green) characteristics were synthesized via free-radical polymerization by grafting acrylic acid segments onto allylated chitosan and inducing crosslinking with a trimethylolpropane triacrylate crosslinker. The synthesized adsorbents were characterized for their chemical structure (FT-IR and H NMR), thermal stability (TG/DTG), and morphological features (SEM). The adsorption capacity for brilliant green (934 mg/g) and water uptake (712 g/g) were determined using spectrophotometric and gravimetric methods, respectively.

A role of fear on diseased food web model with multiple functional response.

In this paper, we analyze the role of fear in a three-species non-delayed ecological model that examines the interactions among susceptible prey, infectious (diseased) prey, and predators within a food web. The prey population grows in a logistic manner until it achieves a carrying capacity, reflecting common population dynamics in the absence of predators. Diseased prey is assumed to transmit infection to healthful prey by the use of a Holling type II reaction.

Azine Based Oligoesteric Chemosensors for Cu Ion Detection: Synthesis, Structural Characterization, and Theoretical Investigations.

Synthesized monomer and its three oligoesters were characterized by techniques such as H, C{H}, IR, UV, GPC and applied to chemosensor applications. A series of metal ions was studied with fluorophores to evaluate the sensitivity towards Cu ion. The fluorophores results exhibit the selective and sensitive "Turn off" fluorescence response with Cu ion in DMF/HO (1:1, pH: 7.

Exploration of novel hydroxamate zinc binding group inhibitors against HDAC-1-3 enzymes by AI-based virtual screening: atomistic insights from steered molecular dynamics.

Overexpression of histone deacetylase (HDAC) enzymes is linked to a wide variety of illnesses, including malignancies and neurological disorders, which makes HDAC inhibitors potentially therapeutic. However, most HDAC inhibitors lack subclass or isoform selectivity, which can be dangerous. Featuring both enhanced selectivity and toxicity profiles, slow-binding HDAC inhibitors offer promising treatment options for a variety of disorders.

Identification of indole-based natural compounds as inhibitors of PARP-1 against triple-negative breast cancer: a computational study.

Triple-negative breast cancer (TNBC) is the most aggressive kind of breast cancer known to mankind. It is a heterogeneous disease that is formed due to the missing estrogen, progesterone and human epidermal growth factor 2 receptors. Poly(ADP-ribose) polymerase-1 (PARP-1) protein helps in the development of TNBC by repairing the cancer cells, which proliferate and spread metastatically.

Study of the Crystal Architecture, Optoelectronic Characteristics, and Nonlinear Optical Properties of 4-Amino Antipyrine Schiff Bases.

Two Schiff bases, ()-4-((2-chlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3-pyrazol-3-one (4AAPOCB) and ()-4-((4-chlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3-pyrazol-3-one (4AAPPCB), have been synthesized and grown as single crystals. Single-crystal X-ray diffraction analysis was employed to determine the crystal structure of the compounds, and the results suggest that the compounds crystallized into an orthorhombic crystal system having 222 and space groups, respectively. Further, the crystallinity of the compounds was analyzed by the PXRD technique.

Investigation of structural, morphological, optical, elemental, and anticancer property of pure ZnO and PbO: ZnO nanocomposites prepared by flame synthesis method.

In this work, Pure ZnO nanoparticles and a nanocomposite of PbO: ZnO were prepared by the flame synthesis method, and was analyzed for structural, morphological, optical, elemental, and biocompatibility studies. The structural analysis revealed a hexagonal structure for ZnO and an Orthorhombic structure for PbO: ZnO nanocomposite. Scanning electron microscopy (SEM) image showed a Nano-Sponge-like surface morphology for PbO: ZnO nanocomposite and energy dispersive spectra (EDS) confirmed the absence of undesired impurities.

Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate.

Prospective Anti-viral compound 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate (DPDS) was synthesized and characterized using FT-IR, FT-Raman, UV and NMR spectra. To escort the experimental results, computational methods were performed using B3LYP with 6-311G (d, p) basis set expending Gaussian09w package to attain geometry of the molecule. Vibrational assignments for all the vibrational modes have been made of PED results obtained from SQM method.

Forced convection of non-darcy flow of ethylene glycol conveying copper(II) oxide and titanium dioxide nanoparticles subject to lorentz force on wedges: Non-newtonian casson model.

The topic of two-dimensional steady laminar MHD boundary layer flow across a wedge with non-Newtonian hybrid nanoliquid (CuO-TiO/CHO) with viscous dissipation and radiation is taken into consideration. The controlling partial differential equations have been converted to non-linear higher-order ordinary differential equations using the appropriate similarity transformations. It is demonstrated that a number of thermo-physical characteristics govern the transmuted model.

Influence of elemental composition on structural, thermal and hydration behavior of gold-silver bimetallic nanoparticles.

In this study, molecular dynamics simulations (MDs) have been employed to explore the influence of elemental composition on the structural, thermal, and hydration behavior of the core-shell gold-silver bimetallic nanoparticles with three different concentrations AuAg, AuAg, and AuAg. The pure gold and silver metal nanoparticles have also been studied for the sake of comparison. The calculated cohesive and formation energy values reveal the enhancement in the stability of gold-silver bimetallic nanoparticles with the increase in the concentration of gold.

Curcumin analogues with improved antioxidant properties: A theoretical exploration.

Curcumin, a ubiquitous dietary molecule, is a versatile antioxidant that fights against free radicals. The antioxidant activity of curcumin and its structural analogues such as hispolon, halfcurcumin and polyhydroxycurcumin is analyzed using density functional theory (DFT). The thermochemical parameter, bond dissociation enthalpy (BDE) is used to analyse the propensity of radical attack.

Tuning the Computational Evaluation of Spectroscopic, ELF, LOL, NCI analysis and Molecular Docking of Novel Anti COVID-19 Molecule 4-Dimethylamino Pyridinium 3, 5-Dichlorosalicylate.

In this work novel antiviral compound 4-(Dimethylamino) Pyridinium 3, 5-dichlorosalicylate was synthesized and characterized by UV-vis, FT-IR, FT-Raman, H NMR and C NMR spectra. Quantum chemical computations were carried out by Density functional theory methods at B3LYP level. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization is investigated using natural bond orbital analysis.

Photosensitive activity of fabricated core-shell composite nanostructured p-CuO@CuS/n-Si diode for photodetection applications.

Development of photo detectors based on different semiconducting materials with high performance has been in progress in recent past, however, there is a lot of difficulties in developing the more effective photo detectors-based devices with high responsivity, detectivity and quantum efficiency. Hence, we have synthesized pure CuS and CuO@CuS core-shell heterostructure based photo detectors with high performance by simple and cost-effective two-step chemical co-precipitation method. The phase purity of CuS and CuO@CuS composite was observed by XRD analysis and the result were verified with Raman spectroscopy studies.

High temperature stable conjugated polyazomethines containing naphthalene moiety: Synthesis, characterization, optical, electrical and thermal properties.

A series of azomethine diol monomers containing naphthalene moiety were synthesized and oxidatively polymerized in aqueous alkaline medium using NaOCl as oxidant. The structure of the monomers and polymers was characterized by using various spectroscopic techniques. PL spectra of polymers are exhibiting good emission with high Stokes shift values than the monomers due to their polyconjugated structure.

N-substitution in isatin thiosemicarbazones decides nuclearity of Cu(II) complexes - Spectroscopic, molecular docking and cytotoxic studies.

The mono- (1) and bi-nuclear (2) copper(II) complexes containing N-substituted isatin thiosemicarbazone(s) were synthesized, and characterized by analytical and spectroscopic (UV-Visible, FT-IR and EPR) techniques. Bimetallic nature of complex 2 was confirmed by single crystal X-ray crystallography. The structures predicted by spectroscopic and crystallographic methods were validated by computational studies.

La/Sr Dual-Substituted Hydroxyapatite Nanoparticles as Bone Substitutes: Synthesis, Characterization, Bioactivity and Cytocompatibility.

The present study aims to synthesize biocompatible and bioactive lanthanum (La)/strontium (Sr) dual ion doped hydroxyapatite (HA) nanomaterials by sol-gel method. The discrete substitution of La and Sr in pure HA enhances the osteoconductivity. The co-substitution of various La concentrations (0.

Synthesis, Characterization and Biological Activity of Novel Cu(II) Complexes of 6-Methyl-2-Oxo-1,2-Dihydroquinoline-3-Carbaldehyde-4n-Substituted Thiosemicarbazones.

Three new 6-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde-thiosemicarbazones-N-4-substituted pro-ligands and their Cu(II) complexes (, -NH; , -NHMe; , -NHEt) have been prepared and characterized. In both the X-ray structures of and , two crystallographically independent complex molecules were found that differ either in the nature of weakly metal-binding species (water in and nitrate in ) or in the co-ligand (water in and methanol in ). Electron Paramagnetic Resonance (EPR) measurements carried out on complexes and confirmed the presence of such different species in the solution.

The rapid response and high sensitivity of a ruthenium-doped copper ferrite thin film (Ru-CuFeO) sensor.

A sensor displaying a rapid response and high sensitivity was developed by following a simple route. Ionic defects in this sensor were explored using X-ray diffraction analysis. In general, such defects arise from a mismatch of ionic radii, which actually improves the sensing performance.

Bidentate Schiff Base Ligands Appended Metal(II) Complexes as Probes of DNA and Plasma Protein: In Silico Molecular Modelling Studies.

HL1 and HL2 (HL1 = 5-diethylamino-2-({[4-(diethylamino)phenyl]imino}methyl)-phenol; HL2 = 5-diethylamino-2-({[4-(dimethylamino)phenyl]imino}methyl)-phenol) are new Schiff base ligands which were prepared along with their metal(II) complexes of [Cu(L1)] (1), [Cu(L1)] (2), [Ni(L2)] (3) and [Ni(L2)] (4) and characterized by different analytical as well as spectroscopic analyses. The single crystal XRD analysis confirms the proposed structure of ligands such as HL1 and HL2. EPR spectral analysis gives evidence about the tetrahedrally coordinated geometry of complexes 1 and 2.

A reliable chemiresistive sensor of nickel-doped tin oxide (Ni-SnO) for sensing carbon dioxide gas and humidity.

Herein, we report the chemiresistive gas and humidity sensing properties of pristine and nickel-doped tin oxide (Ni-SnO) gas sensors prepared by a microwave-assisted wet chemical method. The structural and optical properties are characterised using X-ray diffraction, scanning electron microscopy, scanning transmission electron microscopy, ultraviolet spectroscopy, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy. The structural elucidation and morphology analyses confirm a particle size of 32-46 nm, tetragonal rutile crystal structure and small cauliflower-type surface appearance.

Entropy optimized MHD 3D nanomaterial of non-Newtonian fluid: A combined approach to good absorber of solar energy and intensification of heat transport.

Background: The present work provides important insights regarding three dimensional unsteady magnetohydrodynamic flow and entropy generation of micropolar Casson Cross nanofluid subject to nonlinear thermal radiation and chemical reaction. The Buongiorno's nanofluid model featured with Brownian movement and thermophoresis is considered. Realistic aspects namely convective boundary condition, viscous dissipation and joule heating are introduced.

Role of Ruthenium in the Dielectric, Magnetic Properties of Nickel Ferrite (Ru-NiFeO) Nanoparticles and Their Application in Hydrogen Sensors.

In this work, Ru-doped nickel ferrites (NiFeO) were synthesized by a chemical co-precipitation method. Subsequently, they were annealed at different temperatures. The crystallinity of the samples was evaluated using X-ray diffraction and the morphology of the samples was investigated by scanning electron microscopy and transmission electron microscopy.

Bioactivity of a radical scavenger bis(pyrazolium -toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis.

A small organic molecule, bis(pyrazolium -toluenesulphonate) (BPPTS), was crystallized, characterized and used to scavenge free radicals in biological systems. SXRD and spectroscopic analyses were used to confirm the structure of BPPTS. Methanolic and ethanolic solutions of BPPTS were used to assess the stability of the proposed drug using the UV-vis spectrophotometric technique.

Functional insights of a molecular complex pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid on infectious agents and ctDNA - A comparative biological screening and complementary theoretical calculations.

Systematic identification and quantification of active radical sites in a small molecule, pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid as well as in the stable free radical (DPPH) were carried out by Fukui functions calculation using DFT functional with B3LYP/6-311++G(d,p) level of basis set. Bioactive Lewis acid-base compound, pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid (PDNB:DNBA) has been synthesized and crystallized by slow evaporation - solution method at 30 °C. Various functional groups and the structural arrangements were ascertained from spectral and XRD analyses, respectively.