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This study involves the investigation of the double perovskite A2NbTbO6 (A = Ca, Sr, and Ba) using the PBE-GGA approximation under the quantum-based DFT (density functional theory) within the WIEN2k code. The materials A2NbTbO6 (A = Ca, Sr, and Ba) are cubic crystals with space group Fm3m-225 and non-magnetic behavior. The structural, electrical, optical, and thermoelectric characteristics of the given materials have been investigated. Band gap and density of state calculations are used to explain the electronic properties of the materials under study with the PBE-GGA approximation. The results made it abundantly evident that the materials are pure semiconductors with direct band gaps. Complex dielectric function, refractive index ƞ(ω), extinction coefficient K(ω), optical conductivity σ(ω), absorption coefficient α(ω), reflectivity R(ω), and loss parameter L(ω) are analyzed to explain the optical behavior of the materials. Charge carrier concentration (n), electrical conductivity (σ/t), Seebeck coefficient (S), power factor (PF), thermal conductivity (K/t), specific heat capacity (Cv), and magnetic susceptibility (χ) are investigated to find the material's thermal properties which show the ability of materials in green energy (eco-friendly) production devices and good candidates for optoelectronics especially for solar cell. The BoltzTraP code, which is part of the WIEN2k code, is used to calculate these properties. The cubic compounds Ca2NbTbO6, Sr2NbTbO6, and Ba2NbTbO6 have band gaps of 1.93 eV, 1.89 eV, and 1.87 eV, respectively and are direct band gap materials are confirmed from the band gap structures. By these calculations, all the characteristics are examined to produce new materials for sustainable devices and renewable energy applications like solar cells, and optoelectronics. [ABSTRACT FROM AUTHOR]

Benzocaine is known for its antibacterial, anticancer, antitumor, and antifungal properties. Herein, a series of three new Schiff bases is synthesized by reacting benzocaine with salicylaldehyde (E4AS), 2,3-dihydroxybenzaldehyde (E4ADH), and 5-chlorosalicylaldehyde (E4ACl). These benzocaine-based Schiff bases were characterized by a variety of spectroscopic methods, including FTIR, NMR, (1H and 13C), and elemental analysis (CHN). Additionally, the single crystal X-ray diffraction method was used to reveal the molecular structures of the derivatives. Solid-state X-ray crystal structures of E4AS and E4ACl adopted enol tautomeric form, whereas keto-tautomeric form was found in E4ADH. The supramolecular assembly of the compounds was probed by Hirshfeld surface analysis. The void analysis was executed to predict the mechanical response of the compounds. Additionally, UV–Vis spectroscopy and molecular docking practices were used to look into the DNA binding abilities of the benzocaine-based Schiff bases. The geometries of the molecules were fully optimized and studied for their electronic structural properties of respective compounds. The frontier molecular orbitals and molecular electrostatic potentials were studied to predict the properties of molecules. The study provides molecular-level intuitions into the synthesis and prospective uses of these Schiff bases in the arena of general and medicinal chemistry. [ABSTRACT FROM AUTHOR]

The evolution of micromachining technology has ushered in a new era of applications for microchannel heatsinks, particularly in the domain of electronics cooling. This research endeavours to conduct a comprehensive analysis to assess the impact of circular ribs in conjunction with a fan-shaped cavity on the operational efficiency of rectangular microchannel heatsinks. Specifically, seven distinct structural configurations have been meticulously examined, each featuring ribs strategically positioned at various locations: ribs positioned at the front and back (RFB), ribs at the left and right (RLR), ribs at the back and left (RBL), ribs at the front, left, and right (RFLR), ribs at the back, left, and right (RBLR), ribs at the front, back, and left (RFBL), and ribs at the front, back, left, and right (RFBLR), for a range of Reynolds numbers spanning from 100 to 500. The findings are then compared with those obtained from a microchannel with a fan-shaped cavity only (MHFC) and a plain rectangular microchannel heatsink. The optimal diameter for the embedded ribs was determined by comparing the thermal performance of microchannel heatsinks with ribs of varying diameters: 35 µm, 50 µm, 65 µm, and 80 µm. Results indicate that the 50 µm rib diameter achieves the highest thermal performance. A key finding is that ribs act as flow disruptors, causing the flow to split into two streams towards the cavity's arcuate region and thinning the boundary layer. RFBLR showed the highest heat transfer, followed by RFLR, while RFB and RLR had the lowest heat transfer among microchannels with cavities and ribs. RFBLR also had the highest pressure drop, highlighting a trade-off between heat transfer enhancement and pressure drop. Optimizing rib placement is crucial for maximizing heat transfer efficiency at lower pressure drops. Initially, RBLR had the highest performance factor at lower Reynolds numbers, later overtaken by RLR. [ABSTRACT FROM AUTHOR]

Non-communicable diseases have increased globally, forcing consumers to consider their diets. One of the greatest diets to minimize NCDs is dairy products, but researchers have paid little attention to consumer buying intentions, especially in underdeveloped countries like Pakistan. As a result, researchers in Pakistan looked into how distinct utilitarian and hedonic attributes of dairy products influenced customer intentions. A cognitive-affective attitude approach based on the SOR model was used to construct a comprehensive conceptual model to better comprehend customers' intentions about dairy products. Students at the university were given a self-administered questionnaire. In order to evaluate the hypotheses, a sample of 411 customers was analyzed using PLS-SEM. Results revealed that utilitarian and hedonic attributes positively influence consumers' cognitive and affective attitudes, which ultimately leads to consumer purchasing intention to buy dairy products in Pakistan. This research depicts some unique insights for dairy product producers, marketers, and researchers. [ABSTRACT FROM AUTHOR]

• Synthesis of hydrazone-based schiff base • Structural confirmation through various spectroscopic techniques • Exploration of electronic properties and optical nonlinearity via TDF • Study of electronic properties at M06/6–311G (d,p) functional A new thiosemicarbazide-based Schiff base (TSDHB) was synthesized from thiosemicarbazide and 2,3-dihydroxybenzaldehyde. The prepared thiosemicarbazone was characterized by elemental (CHN), FT-IR, 1H and 13C NMR techniques. Furthermore, the molecular structure was probed using the single-crystal X-ray diffraction (SC-XRD) technique, which confirmed the enol tautomeric form with two independent molecules in asymmetric unit. The dissimilarity between the molecular units was determined by molecular overlay plots. The various intermolecular interactions and solid-state assembly stabilization were explored by Hirshfeld surface analysis. Void analysis was executed to examine the mechanical stability of crystalline units. The bioactivity of thiosemicarbazone was probed with the help of its binding capacity with salmon sperm DNA (SS-DNA) by means of the absorption interaction method. Accompanied by biological activity, optoelectronic properties such as nonlinear optical properties of yielded crystal were also explored through the DFT approach at M06/6–311 G (d,p). For this, various kinds of investigations such as frontier molecular orbital (FMO), UV–Vis, global reactivity parameters (GRPs), transition density matrix (TDM), density of states (DOS), natural population analysis (NPA), and natural bond orbital analysis (NBO) were executed at M06 functional. A good agreement was examined between XRD and DFT findings of molecular geometric parameters. Notably, in comparison with urea, TSDHB demonstrated enhanced nonlinear optical properties (linear polarizability=4.766 × 10−23 esu and third-order hyperpolarizability=5.939 × 10−35 esu). These findings position TSDHB as a promising candidate for DNA binding as well as for photonic materials due to its unique molecular characteristics and enhanced nonlinear optical behavior. [ABSTRACT FROM AUTHOR]

Electrolytes play a significant role in improving the stability and specific capacity of supercapacitors; however, they have gained less attention compared to the designing of electrode materials. This study presents the supercapacitor application of novel Prussian blue analog (PBA)-based fabricated electrodes in different electrolytes. PBA was derived by the ligand substitution of sodium pentacyanonitrosyl ferrate(III) dihydrate followed by precipitation with cobalt salt to yield cobalt pentacyano(methylaniline)ferrate(II) (CoPCF). The fabricated electrode exhibited specific capacity of 390, 233, 175, and 83 mA h g−1 in 3 M KOH, 1 M NaOH, 1 M LiOH, and 1 M KNO3 at 1 A g−1 with capacity retention of 88.80%, 89.95%, 92.42%, and 90.80%, respectively, after 1000 continuous charge–discharge cycles. Furthermore, a solid-state asymmetric supercapacitor (ASC) device was fabricated using a PVA/KOH polymer gel electrolyte that exhibited a specific capacity of 56 mA h g−1 with a specific energy density of 71 W h kg−1 and a specific power density of 2560 W kg−1 at a current density of 1 A g−1, with excellent capacity retention of 93% over 2000 continuous (dis)charge cycles. These results demonstrated that the introduction of organic ligands in the framework of PBAs along with the selection of the right electrolyte is an effective strategy in the development of high-capacity and stable supercapacitor electrodes. [ABSTRACT FROM AUTHOR]

The integration of the Internet of Things (IoT) in healthcare, especially for people with diabetes, allows for constant health monitoring. This means that doctors can watch over patients' health more closely, making sure they catch any issues early on. With this technology, healthcare workers can be more accurate and effective when keeping an eye on how patients are doing. This not only helps in keeping track of patients' health in real-time but also makes the whole process more reliable and efficient.By implementing appropriate routing techniques, the transmission of diabetic patients' data to medical centers will facilitate real-time and timely responses from healthcare professionals. The grasshopper optimization algorithm is employed in the proposed approach to cluster network nodes, resulting in the formation of a network tree that facilitates the establishment of connections between the cluster head and the base station. After identifying the cluster head and establishing the clusters, the second stage of routing is implemented by employing the Harris Hawks optimization algorithm. This algorithm ensures that the data pertaining to diabetic patients is transmitted to the treatment centers and hospitals with minimal delay. For node routing, the optimal next step is selected based on the parameters such as the residual energy of the node, the ratio of delivered data packages, and the number of the neighbors of the node. To continue, first, the MATLAB software is utilized to simulate the proposed method, and then, it is compared with other similar methods. This comparison is conducted based on various parameters, including delay, energy consumption, network throughput, and network lifespan. Compared to other methods, the proposed method demonstrates a significant 33% improvement in the average point-to-point delay parameter in the subsequent iterations or rounds. [ABSTRACT FROM AUTHOR]

Eight new amide‐based carboxylate derivatives were synthesized and evaluated for anti‐inflammatory potentials using in‐vitro, in‐vivo and in silico studies. In cyclooxygenase‐2 assay, maximum percent antagonist potential was exhibited by sodium 4‐((4‐fluorophenyl) amino)‐4‐oxobutanoate (93.91 %), bis ((4‐((4‐methoxy‐2‐nitrophenyl)amino)‐4‐oxobutanoyl)oxy) zinc (93.04 %), and bis ((4‐((4‐bromo‐2‐fluorophenyl) amino)‐4‐oxobutanoyl)oxy)zincio (2‐bromopyridine) (92.64 %) with IC50 values of 1.65, 2.08, and 0.288 μM/ml respectively. Celecoxib demonstrated 98.60 % effect with an IC50 value of 0.041 μM/ml. In LOX assay, 4‐((4‐methoxy‐2‐nitrophenyl)amino)‐4‐oxobutanoic acid (97.03 %), bis ((4‐((4‐methoxy‐2‐nitrophenyl)amino)‐4‐oxobutanoyl)oxy)zinc (95.45 %), and (92.53 %) demonstrated maximum percent effect with IC50 values 3.48, 0.45, and 0.83 μM/ml respectively. The standard 5‐lipoxygenase inhibitor (montelukast) resulted from a 98.39 % inhibitory effect with an IC50 value of 0.194 μM/ml. In in‐vivo analysis, the potent tested compounds (5, 10, and, 20 mg/kg) significantly (p<0.001) reversed the induced edema by carrageenan. The standard drug aspirin displayed significant results (74–83 %). The standard drugs in these phlogestic agents displayed excellent results like cetirizine (67.9 %), celecoxib (81.61 %), icatibant (82.22 %) and nemesulide (87.17 %) at 5th h. The compounds displayed the inhibitory potential against targeted proteins. 4‐((4‐methoxy‐2‐nitrophenyl)amino)‐4‐oxobutanoic acid, 4‐((4‐fluorophenyl)amino)‐4‐oxobutanoic acid and sodium 4‐((4‐bromo‐2‐fluorophenyl)amino)‐4‐oxobutanoate shown excellent behavior by giving negative binding energies close of standard drugs montelukast (5F1A: −7.9 kcal/mol) and diclofenac (3O8Y: −8.5 Kcal/mol). The tested compounds were proven significant anti‐inflammatory potentials. [ABSTRACT FROM AUTHOR]

Synthesis, characterization and structural relevance of four new copper carboxylate complexes (1–4) has been presented here. The complexes have been synthesized by direct treatment of the substituted phenyl acetate and pyridine ligands in aqueous medium. The complexes were stable indefinitely with excellent yields and were characterized using spectroscopic and single crystal XRD techniques. FTIR spectroscopy revealed the bridging bidentate coordination mode for the carboxylate moiety in accordance to the actual structure revealed by XRD. Moreover, UV-Visible spectroscopic and cyclic voltammetric studies helped in their characterization and yielded signals which were typical of the copper(II) complexes. Successfully solved single crystal XRD data showed binuclear paddlewheel structures for all the complexes with both copper ions linked through four OCO bridges of ortho-methoxy phenyl acetate (1–3) and ortho-methyl-meta-nitrophenyl acetate (4). The geometry around each copper was distorted square pyramidal where the apical positions are occupied by meta-bromopyridine (1), meta-methylpyridine (2) and DMSO (3 and 4) molecules. The complexes exhibited excellent DNA-binding activity majorly via intercalation as revealed by four experimental techniques. This preliminary study showed that the synthesized complexes add to the existing treasury on the paddlewheel complexes.Air stable newly synthesized and purified crystalline complexes with their preliminary structural relevance.The Index Abstract: Synthesis, characterization and structural relevance of four new copper carboxylate complexes (1–4) has been presented here. The complexes have been synthesized by direct treatment of the substituted phenyl acetate and pyridine ligands in aqueous medium. The complexes were stable indefinitely with excellent yields and were characterized using spectroscopic and single crystal XRD techniques. FTIR spectroscopy revealed the bridging bidentate coordination mode for the carboxylate moiety in accordance to the actual structure revealed by XRD. Moreover, UV-Visible spectroscopic and cyclic voltammetric studies helped in their characterization and yielded signals which were typical of the copper(II) complexes. Successfully solved single crystal XRD data showed binuclear paddlewheel structures for all the complexes with both copper ions linked through four OCO bridges of ortho-methoxy phenyl acetate (1–3) and ortho-methyl-meta-nitrophenyl acetate (4). The geometry around each copper was distorted square pyramidal where the apical positions are occupied by meta-bromopyridine (1), meta-methylpyridine (2) and DMSO (3 and 4) molecules. The complexes exhibited excellent DNA-binding activity majorly via intercalation as revealed by four experimental techniques. This preliminary study showed that the synthesized complexes add to the existing treasury on the paddlewheel complexes.Air stable newly synthesized and purified crystalline complexes with their preliminary structural relevance. [ABSTRACT FROM AUTHOR]

Six new Schiff based diorganotin(IV) complexes have been synthesized and structurally characterized through multitude analytical techniques. The compound-DNA interaction study has been performed through UV–Visible spectroscopy that revealed high binding potential through a spontaneous process. The complexes have further been investigated for in vitro antimicrobial and anticancer studies. [Display omitted] • Synthesis of six diorganotin(IV) complexes based on two new Schiff base ligands derived by the condensation reaction of aldehydes with acid hydrazides. • Spectroscopic characterization and structural elucidation of all complexes were performed. • Compound-DNA interaction study was performed through UV–Visible spectroscopy. • The compounds were investigated for in vitro antimicrobial studies. • The compounds were evaluated for their anticancer activities. Herein, two Schiff base ligands Ń-(4-diethylamino-2-hydroxybenzylidene) isonicotinohydrazide (L1) and Ń-(2,3-dihydroxybenzylidene) isonicotinohydrazide (L2) and their six di-organotin(IV) complexes (R = C 4 H 9 (1 , 4), C 6 H 5 (2 , 5) and CH 3 (3 , 6)) were synthesized. The solid state and solution chemistry of the ligands and their organotin(IV) complexes was explored through single crystal XRD, FTIR and NMR (1H, 13C and 119Sn) spectroscopy. The single crystal XRD analysis was carried out for complexes 1 , 2 and 5 , reveals the presence square pyramidal, trigonal bipyramidal and pentagonal bipyramidal geometries, respectively. All structures showed distorted geometries because of the constraint offered by five and six membered chelate rings. The results obtained from the interaction study of ligands and complexes with SS-DNA were indicative of high binding potential through a spontaneous process. The results of in vitro antimicrobial studies validated the well-known theory of chelation and overtone concept. Anticancer activities conducted for the ligands and complexes revealed evident anti-proliferative activity of 1 , 2 , 4 and 5 complexes. Complex 2 being the most active one, exhibited pro-apoptotic, cytotoxic effect after PI and DAPI stains. Moreover, after H2DCF-DA staining the treated cancerous cells, an induced oxidative stress was detected. Complexes 2 and 4 also revealed the activation of mitochondrial pathway of apoptosis in treated cancer cells. [ABSTRACT FROM AUTHOR]

• Di- and tri-organotin(IV) carboxylate derivatives of 3-bromophenylacetic acid are reported. • The reported compounds were evaluated for their antibacterial and anticancer activities. • Molecular structures were determined by X-ray crystallography. • Hirshfeld surface analyses were performed to quantify and visualize any close intermolecular contacts in the molecular structures. In this article, we are reporting a series of di-and tri-organotin(IV) carboxylate complexes (1 – 4) derived from the reaction of sodium-3-bromophenylacetate (NaL) with (CH 3) 2 SnCl 2 , (C 4 H 9) 2 SnCl 2 , (CH 3) 3 SnCl and (C 4 H 9) 3 SnCl in dried toluene while refluxing for 8 h. The desired organotin(IV) derivative were analyzed by elemental analyzer, FTIR, NMR and single crystal XRD. The antimicrobial data against the tested bacterial strains follow the order: 2 > 4 > 3 > 1 > HL. The anticancer potential of the synthesized compounds was evaluated against the lung cancer cell line (A549) and normal lung fibroblast cell line (MRC-5) and it was observed that 4 was the highly cytotoxic against A549 while HL and 1 showed no cytotoxicity against MRC-5, neither at lower or higher concentrations. Di- and tri-organotin(IV) carboxylate derivatives of 3-bromophenylacetic acid have been synthesized. Complexes show higher in vitro antibacterial and cytotoxic activities than the free ligand itself. [Display omitted] [ABSTRACT FROM AUTHOR]