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• Co0- Coδ+ dual phase nanoparticles with controlled compositions were prepared by modifying support nature and pre-activation condition. • Support nature strongly affects active species concentration. Alumina enhances Coδ+ sites and magnesia promotes Co0 sites, while MgO-MgAl 2 O 4 forms dual-phase Co0- Coδ+ nanoparticles. • Moderate reduction temperature (400 °C) produced both Coδ+ and Co0 sites with a homogeneous distribution and close proximity favors ethanol selectivity. • 20 mol% Co/MgO-MgAl 2 O 4 catalyst demonstrated a maximum ethanol selectivity of 17.1 % (C mol% basis). Catalytic hydrogenation of CO 2 to ethanol is a promising solution to address the greenhouse gas (GHG) emissions, but many current catalysts face efficiency and cost challenges. Cobalt based catalysts are frequently examined due to their abundance, cost-efficiency, and effectiveness in the reaction, where managing the Co0 to Coδ+ ratio is essential. In this study, we adjusted support nature (Al 2 O 3 , MgO-MgAl 2 O 4 , and MgO) and reduction conditions to optimize this balance of Co0 to Coδ+ sites on the catalyst surface, enhancing ethanol production. The selectivity of ethanol reached 17.9% in a continuous flow fixed bed micro-reactor over 20 mol% Co@MgO-MgAl 2 O 4 (CoMgAl) catalyst at 270 °C and 3.0 MPa, when reduced at 400 °C for 8 h. Characterisation results coupled with activity analysis confirmed that mild reduction condition (400 °C, 10% H 2 balance N 2 , 8 h) with intermediate metal support interaction favoured the generation of partially reduced Co sites (Coδ+ and Co0 sites in single atom) over MgO-MgAl 2 O 4 surface, which promoted ethanol synthesis by coupling of dissociative (CH x *)/non-dissociative (CH x O*) intermediates, as confirmed by density functional theory analysis. Additionally, the CoMgAl, affordably prepared through the coprecipitation method, offers a potential alternative for CO 2 hydrogenation to yield valuable chemicals. [Display omitted] [ABSTRACT FROM AUTHOR]

Background/Objectives: Helicobacter pylori infects approximately half of the global population, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause of cancer mortality. While current therapies face challenges from rising antibiotic resistance, particularly to clarithromycin, alongside treatment complexity and costs, the World Health Organization has prioritized the development of new antibiotics to combat this high-risk pathogen. In this study, we employed computer-aided drug design (CADD) methodologies, including molecular docking, Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) analysis, molecular dynamics (MD) simulations, and Density Functional Theory (DFT) calculations, to explore the potential repurposing of FDA-approved agents as inhibitors of Helicobacter pylori shikimate kinase (HpSK). Methods: Using the Glide module, the HTVS method was initially applied to screen 1615 FDA-approved agents followed by extra-precision (XP) docking for the obtained 111 hits. The obtained XP scores were used to confine the results to those hits with a score above the reference ligand, shikimate, score. This yielded 31 final hits with an XP score above −5.867. MM-GBSA calculations were performed on these top candidates and the reference ligand to refine the analysis and compounds' prioritization. Results: The 31 compounds displayed binding free energy (ΔGbind) values ranging from 3.61 to −55.92 kcal/mol, with shikimate exhibiting a ΔGbind of −34.24 kcal/mol and 10 hits having a lower ΔGbind value. Out of these ten, three drugs—Dolutegravir, Cangrelor, and Isavuconazonium—were selected for further analysis based on their drug-like properties. Robust and stable binding profiles for both Isavuconazonium and Cangrelor were verified via molecular dynamics simulation. Additionally, Density Functional Theory (DFT) analysis was conducted, and the Highest Occupied Molecular Orbitals (HOMOs), Lowest Unoccupied Molecular Orbitals (LUMOs), and the energy gap (HLG) between them were calculated. All three drug candidates displayed lower HLG values than shikimate, suggesting higher reactivity and more efficient electronic transitions than the reference ligand. Conclusions: These findings suggest that the identified drugs, although not optimal for direct repurposing, would serve as promising leads against Helicobacter pylori shikimate kinase. These drugs could be valuable leads for experimental assessment and further optimization, particularly with no prototype yet identified. In terms of potential for clinical repurposing, the results point to diflunisal as a promising candidate for further testing. [ABSTRACT FROM AUTHOR]

Coumarin derivatives are one of the naturally occurring bioactive molecule. Dihydropyrano coumarins are one of the medicinally important derivatives of coumarin which have been reported to exhibit various bioactivity. However, there are no reports on their antihyperglycemic activities. Herein, we report their antihyperglycemic potential through α-Amylase inhibition. In this study, a series of 24 derivatives of dihydropyrano coumarins was synthesized and studied for alpha-Amylase inhibitory activity. All the derivatives of dihydropyrano coumarins (4a-x) were screened via molecular docking studies against human pancreatic alpha-Amylase (PDB id: 2QV4) followed by DNS assay to check their α-Amylase inhibitory potential. Six derivatives with o-chloro(4b), o-nitro(4c), p-nitro(4o), p-cyano(4q), p-allyloxy(4t) and m, p-dimethoxy(4v) displayed best binding with the α-Amylase enzyme via H-bond and Pi-alkyl interactions. Also, their physicochemical parameters revealed their drug likeliness. Further through DNS assay, minimal inhibitory concentration, i.e., IC50 values of these six derivatives were calculated. All the six derivatives possess IC50 values in the range 5.67 ± 0.02 to 8.92 ± 0.64 µM comparable to standard acarbose (0.85 ± 0.01 µM). Further DFT analysis gave a comparative study of band gap energy of most potent compound 4o with that of standard acarbose. [ABSTRACT FROM AUTHOR]

A chalcone namely (E)-3-(4-(benzyloxy)phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4BPMP) has prepared from 4-benzyloxy benzaldehyde and 4-methoxyacetphenone by microwave method and the yield has obtained as higher. The IR and NMR spectra are recorded, and from these spectra, the functionality and α and β-protons/carbons are observed including the carbonyl group. The computational calculations for the title compound were carried out using the density functional theory (DFT) method with B3LYP (Becke's three-parameter exchange functional with the Lee-Yang-Parr) hybrid functional and 6-311++G(d,p) basis set. The structural parameters like bond lengths, bond angles, and dihedral angles were obtained from the optimized molecular geometry and discussed. The quantum chemical calculations showed that the 4BPMP molecule has a non-planar structure and possesses C1 point group symmetry. The frontier molecular orbital, molecular electrostatic surface potential, and global chemical reactivity parameters for the title molecule in the gas phase were reported and discussed. Based on the results, the synthesized molecule possesses good chemical strength and kinetic stability. The hyperpolarizability is greater than urea and pointed as a good NLO (Non-Linear Optical) material. Further, the α-amylase inhibitory behavior has been studied by docking method of the title compound with respective enzyme (pdb id : 1hny) and the results are well docked. [ABSTRACT FROM AUTHOR]

Accelerated release of carbon dioxide (CO2) into the atmosphere has become a critical environmental issue, and therefore, efficient methods for capturing CO2 are in high demand. Graphene and graphene-based derivatives have demonstrated promising potential as adsorbents due to their unique properties. This review aims to provide an overview of the latest research on graphene and its derivatives fabricated from natural sources which have been utilized and may be explored for CO2 adsorption. The necessity of this review lies in the need to explore alternative, sustainable sources of graphene that can contribute to the development of viable environmentally benign CO2 capture technologies. The review will aim to highlight graphene as an excellent CO2 adsorbent and the possible avenues, advantages, and limitations of the processes involved in fabricating graphene and its derivatives sourced from both industrial resources and organic waste-based naturally occurring carbon precursors for CO2 adsorption. This review will also highlight the CO2 adsorption mechanisms focusing on density functional theory (DFT) and molecular dynamics (MD)–based studies over the last decade. [ABSTRACT FROM AUTHOR]

The development of effective antiretroviral inhibitors (HIV-1 Reverse Transcriptase) and glucosamine-6-phosphate (GlcN6P) agents represent a significant challenge for combating viral infections and related diseases. In this study, we employed a multidisciplinary approach to design and evaluate a series of novel triazole analogs as potential candidates for anti-retroviral and glucosamine-6-phosphate agents. Using molecular docking, we explored the binding interactions between the RSA3 analog and the target proteins implicated in viral replication and glucosamine metabolism. Density functional theory (DFT) employing the 6-311++G(d,p) basis set was utilized for computational analysis, with a subsequent examination of the electronic parameters. The HOMO and LUMO orbitals as well as the molecular electrostatic potential map were investigated using DFT to characterize the reactivity of our molecule. Molecular dynamics simulations were performed to investigate the stability and dynamic behavior of the ligand-protein complex (RSA3) over time (300 ns). Furthermore, we employed MM-GBSA calculations of the compound RSA3 (molecular mechanics generalized band surface area) to estimate the binding free energies (-71.30 ± 7.26 kcal/mol and -67.86 ± 7.09 kcal/mol, respectively) and identified the most promising compounds with high affinity for the target proteins. Additionally, predictive absorption, distribution, metabolism, excretion and toxicity (ADMET) studies of compound RSA3 were conducted to assess its drug-like properties and potential safety profiles of the selected compound. Our results revealed that RSA3 has favorable binding interactions, is a stable complex and has significant binding affinity for target proteins. Moreover, predictive ADMET studies indicated that RSA3 possesses desirable drug-like properties, suggesting its potential for further investigation as an anti-retroviral agent and glucosamine-6-phosphate agent. Overall, this integrative computational approach combining molecular docking, DFT analysis, dynamics simulations, MM-GBSA and predictive ADMET studies provides valuable insights into the design and evaluation of novel triazole analogs with potential therapeutic applications, highlighting the importance of rational drug design strategies in the field of anti-retroviral and glucosamine research. In this study, we employed a multidisciplinary approach to design and evaluate a series of novel triazole analogs as potential candidates for anti-retroviral and anti-bacterial agents. Using molecular docking, density functional theory (DFT) analysis, and molecular dynamics simulations, we identified RSA3 as a lead compound with strong binding affinity, stability, and favorable ADMET properties. These findings underscore RSA3's potential as a therapeutic agent and highlight the value of an integrative computational approach in drug design. [ABSTRACT FROM AUTHOR]

Many industries use copper metal ions (Cu2+ ions), and their salts are utilized as supplemental materials in both agriculture and medicine. Identifying and monitoring these Cu2+ ions in biological and environmental specimens is crucial due to their association with several health issues. In this investigation, we have designed a simple quinoline‐based receptor (E)‐3‐(((2,4‐di‐tert‐butyl‐5‐hydroxyphenyl)imino)methyl)‐6‐methoxyquinolin‐2(1H)‐one (QAP) containing imine functional groups to inspect its capability to identify metal ions in a semi‐aqueous medium. The photophysical characteristics and structural confirmation of the receptor QAP were investigated using various spectroscopic techniques. Among various metal ions, the receptor QAP displayed an intense color shift from slightly yellow to strong yellow in the existence of Cu2+ ions, as visualized by the nude eye. Furthermore, the fluorescence spectral maximum wavelength at 485 nm and the strong cyan fluorescence color were quenched upon introducing Cu2+ ions. The alteration in the spectral and colorimetric features of QAP with Cu2+ ions is due to coordination complex formation. The present sensor shows the linear range from 3 to 69 μM, subsequent in a computed limit of detection as 3.16 nM, which is much lower than that of the maximum threshold of Cu2+ ions in drinking water set by WHO. Therefore, the receptor can respond to Cu2+ ions sensing in two ways: by changing color and by quenching fluorescence. The binding mode of the Cu2+ ions to the functional groups of the receptor QAP is a 1:1 stoichiometry, according to ESI‐mass, Job's plot analysis, and density functional theory (DFT) computations. The practical utility of the fluorescent receptor QAP was applied for Cu2+ ions determination in environmental samples (drinking, tap, and dam water) and cancer cells (HeLa cells). [ABSTRACT FROM AUTHOR]

In this study, we synthesized and characterized a novel unsymmetrical meso-aryl substituted porphyrin derivative. Comprehensive structural elucidation was achieved using a suite of spectroscopic techniques, including 1H and 13C Nuclear Magnetic Resonance (NMR), Fourier-Transform Infrared (FT-IR) spectroscopy, and Ultraviolet-Visible (UV-Vis) spectroscopy. To further investigate the compound's potential therapeutic applications, in silico studies were performed, focusing on its interactions with breast cancer-associated target receptors, specifically the epidermal growth factor receptor (EGFR) and insulin-like growth factor receptor (IGFR), through molecular docking simulations. Additionally, bioactivity properties were evaluated via absorption, distribution, metabolism, and excretion (ADME) analysis. Complementary to the experimental work, Density Functional Theory (DFT) calculations at the B3LYP/6-311G+(d,p) level were conducted to optimize the molecular structure and determine key quantum chemical parameters, such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) distributions. These computational insights provide a deeper understanding of the electronic characteristics and reactivity of the synthesized compound, highlighting its potential for further development as a cancer therapeutic agent. [ABSTRACT FROM AUTHOR]

Vanadium oxide (VO x) has demonstrated significant potential in various applications, including sensors (included but not limited to photodetection), smart windows, and energy storage devices, attributed to its pronounced semiconductor-to-metal transition near 340 K, coupled with a structural transition. However, the requirement for high-temperature synthesis to achieve the desired phases for these applications has limited its broader utilization, particularly in contexts where high temperatures are impractical. Here, we examined the effect of thermal annealing on the structural, electronic, and photodetection properties of VO x / p- Si heterojunctions fabricated via dip coating. VO x films were categorized into three types: pristine (VO x-1), annealed at 300 °C (VO x-2), and 500 °C (VO x-3). X-ray diffraction analysis confirmed hydrated V 2 O 5 in VO 1-x and VO x-2 , while VO x-3 was pure and crystalline V 2 O 5. Significantly, the band gap narrowed from 2.75 eV in VO x-1 to 2.46 eV in VO x-3 , a result attributed to grain growth and the consequential attenuation of quantum confinement effects. The DFT calculations implemented through the VASP code supported these findings, revealing an annealing-induced increase in the work function, revealing enhanced surface electronic properties favourable to photodetection. The electrical properties of the PN heterojunction Ag/ n- VO x / p- Si/Ag with Ag/ n- VO x terminal grounded showed a transition from ohmic-like in VO x-1 to rectifying behaviour for VO x-2 and VO x-3 with dark condition reverse bias current larger than the forward bias current, showing typical Schottky junction type contact between p- Si and n- VO x. This behaviour highlights the role of annealing in modulating the interface properties between p- Si and n- VO x. Notably, the heterojunctions demonstrated superior photodetection across IR, red, green, blue, and UV spectra, with performance metrics like responsivity and sensitivity markedly improved post-annealing, attributed to increased crystallinity and reduced interface traps and work function tuning. Additionally, the devices exhibited rapid transient responses under periodic LED illumination, highlighting their potential for advanced photodetection applications. The study explores the enhancement of photodetector efficiency through thermal annealing of vanadium oxide on p- Si substrates. Annealing at 300 °C and 500 °C leads to significant improvements in crystal structure and electronic properties, confirmed by X-ray diffraction and DFT calculations. The annealed VO x films show a narrowed band gap, higher work function, and transition from ohmic to rectifying behaviour in electrical characteristics. Photodetection metrics like responsivity and sensitivity improve markedly post-annealing, with rapid response times under LED illumination, highlighting the potential for advanced photodetector applications across a broad spectral range. [Display omitted] • Thermal annealing tunes electrical, optical, and structural properties of dip-coated V2O5 on p-Si. • X-ray Diffraction and optical absorption confirm dehydration, crystallization, and bandgap narrowing. • DFT calculations reveal an annealing-induced increase in work function. • Work function tuning enhances photoresponsivity and rapid transient photocurrents across UV–Vis–NIR spectra. • Heterojunctions exhibit superior performance metrics under LED illumination. [ABSTRACT FROM AUTHOR]

The sorption and photocatalytic activity of pharmaceutical torasemide using an immobilized TiO2 photocatalyst were investigate. The experimental design included optimization of reaction conditions such as pH and initial pharmaceutical concentration in aqueous solution using the response surface modeling approach, scavenger tests to gain insight into the photocatalysis mechanism, and application of the process to more complex water matrices. TiO2 in the role of sorbent showed a low capacity for torasemide (12.23–29.83 μg/g within 24 h of contact), making this type of removal inefficient on its own. Investigating the sorption process influenced by different process parameters such as pH, temperature, ionic strength, and dosage of TiO2 applied, the low tendency to this kind of material was affirmed by low Kd values (0.70 to 6.78 mL/g) obtained by linear isotherms. Photocatalysis proved to be the better choice for the removal of torasemide from water, with the best kinetics at pH 4 and concentration of 5 mg/L with half-time for degradation of 34.83 min. Computational DFT analysis identified the zwitterionic torasemide structure as predominant under neutral and acidic conditions. It also showed that negatively charged areas around nitrogen-containing fragments probably have the highest potential to promote the TiO2 sorption at low pH conditions, where it is highest, through electrostatic attractions and N–H∙∙∙∙∙OTiO2 hydrogen-bonding contacts. [ABSTRACT FROM AUTHOR]

This study was aimed to synthesize and characterize a series of novel bis(thiourea) compounds (1–3) featuring ortho phenylenediamine substitutions and assess their potential biological properties. A range of analytical and spectroscopic techniques, including elemental analyses, UV–visible, FT-IR, NMR, and mass, were employed to confirm successful compound synthesis. Single-crystal X-ray diffraction was utilized to validate their crystal structures. Density functional theory calculations were conducted to compare optimized molecular geometries with experimental data. Furthermore, various molecular properties were assessed, indicating the potential suitability of these compounds for nonlinear optical applications. The compounds were also evaluated for their anticancer activity against MCF-7, A549, and Vero cells, demonstrating promising results. Additionally, the antioxidant properties of these new compounds were investigated using 1,1-diphenyl-2-picrylhydrazyl in spectrophotometric analysis. Compound 3 displayed notable antioxidant activity, evaluated in comparison with the standard drug ascorbic acid. In summary, this research introduces a promising series of compounds with potential applications in medicine and material science, without delving into specific numerical results and computational intricacies. [ABSTRACT FROM AUTHOR]

In this elucidation, we focused on the synthesis of isonicotinic heterocyclic molecules through reaction of isonicotinic acid hydrazide with phthalic anhydride, which produced an excellent yield of the equivalent N-(1,3-dioxoisoindolin-2-yl)isonicotinamide (3), and isonicotinic acid hydrazide can react easily with different aldehydes to form derivatives of Schiff bases. Furthermore, the reactivity of hydrazide with CS2 which cyclized in the presence of acid to give the corresponding 1,3,4-oxadiazole in derivative 7, and the presence of NH2NH2 produced a 1H-1,2,4-triazole derivative 9 that readily reacted with phenacyl bromide with the elimination of -HBr to produce 6-phenyl-3-(pyridine-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (11). Hydrazide 1 reacts readily with many methylene compounds to produce a wide range of heterocycles. The presence of each produced heterocyclic was confirmed by spectral analysis investigation. Moreover, the synthesized compounds exhibited antimicrobial and antitumor activity against HepG2 liver tumor cells and neck squamous cell carcinoma (HNSCC) cancer cells, and the result was confirmed with different proteins through molecular docking simulation. Moreover, the optimization of the nicotinic compounds with DFT/B3LYP-631(G) basis set and determination of their physical descriptors correlated for its biological evaluation. [ABSTRACT FROM AUTHOR]

Helicobacter pylori is a Gram-negative bacterium that infects the human gastrointestinal mucosa and is a significant human pathogen, affecting 50% of the world's population. Multidrug Efflux Pump mepA from the MATE family of proteins acts as a potential efflux pump target in Helicobacter pylori which exports multiple drugs outside the Helicobacter pylori and consists of 417 amino acids. This study aimed to identify potential inhibitors of the multidrug efflux pump mepA in Helicobacter pylori using in-silico approaches that employed molecular docking, drug-likeness evaluation, density functional theory [DFT], molecular dynamics (MD) simulations, and free energy calculations to analyze, the interactions between phytochemicals compounds and mepA protein. The best compounds exhibiting the highest binding affinities toward mepA were selected among all the screened phytochemical compounds from the database. Overall, this research identified three promising natural compounds Hinokiflavone (− 10.9 kcal/mol), Ipomine (− 10.7 kcal/mol), and Lupinisoflavone M (− 10.5 kcal/mol) from 30 top compounds based on binding affinity score, which demonstrated remarkable binding affinities toward mepA through molecular docking, suggesting their potential to block the efflux pump and potentiate antibiotic action with the potential to inhibit the multidrug efflux pump mepA in Helicobacter pylori. Besides, we select one complex for 3 compounds for an analysis of DFT and calculate the stability of protein and protein–ligand complex by Molecular Dynamics simulation along with this we calculate the binding free energy for the complex's protein for selected Lupinisoflavone M complex (− 98.948 kJ/mol). The study highlights the promising capacity of the selected compounds to inhibit the mepA efflux pump, potentially paving the way for developing novel therapeutic strategies against multidrug-resistant pathogens. [ABSTRACT FROM AUTHOR]

In this study, we performed a combined density functional theory (DFT) and experimental investigation of the hydrogen bonding strength and thermodynamic properties in mixtures of o-toluidine and 1-alkanol (1-propanol to 1-hexanol). The DFT calculations were carried out using the M05-2X/6–311 + + G ∗ ∗ computational level to optimize the structures and calculate the hydrogen bonding energies. The experimental measurements were conducted using density and viscosity measurements to determine excess and deviation properties, and unraveling the strength of molecular interactions in the mixtures. The results showed that the hydrogen bonding strength and thermodynamic behavior of the mixtures were strongly influenced by the length of the alkyl chain in the 1-alkanol molecule. The DFT calculations revealed that the hydrogen bonding energies decreased with increasing alkyl chain length, while the experimental measurements showed that the excess molar volumes are increased and deviation in the viscosity are decreased. Overall, this study provides valuable insights into the interplay between hydrogen bonding and thermodynamics in o-toluidine and 1-alkanol mixtures and highlights the importance of combining DFT calculations and experimental measurements to understand complex intermolecular interactions. [ABSTRACT FROM AUTHOR]

DFT approach was employed to examine the mechanical and optoelectronic properties of CdCe2X4 (X = S, Se) for investigating their fundamental attributes leading to the FM semiconducting capabilities. In this letter, we computed the precise spin-polarized electrical characteristics using mBJ potential and evaluated the physical and mechanical features via PBEsol-GGA functional. The materials' brittleness has been disclosed by the obtained elastic parameters and related components. According to the analysis of band structure configuration and density of states plots, the aforementioned composites are accounted to be the most durable. In the FM phase, these compounds’ durability is because of rare earth Ce ions’ exchange splitting within the crystal structure, which is prompted by p-d hybridization. Band exchange splitting has been significantly affected by the participation among impurity cations and resident anions as well as by their spin, charge, and magnetism. In addition, the present study entailed a thorough analysis of the dielectric parameter, which in turn gained insight into the compound's spectral behavior. FM semiconducting features played vital role in scientific improvements of photovoltaic appliances. The parameters estimated in the current investigation might help scientists to explore modifications in the functionality of CdCe2X4 (X = S, Se). [ABSTRACT FROM AUTHOR]

An efficient transamidation process has been described under solvent-less conditions. The transformation has been accomplished by employing NH2OH⦁HCl as a reagent and amines as substrates. The developed method is achieved in the absence of metals and hazardous reagents. A series of amines were explored to obtain the N-formylation and N-acylation reactions with excellent yields (81-96%) of products. The DFT analysis was also performed, which provides a clear understanding of the described N-formylation process. The postulated mechanism is well supported by the control experiments. [ABSTRACT FROM AUTHOR]

Deriving a molecule (1) and its derivative (2) is the focus of the present study, and the different entities are to be compared and contrasted. Employing microwave as an assisting unit, the synthesis of (E)-3-(2,5-dimethoxy)-1-(4-methylthiophenyl)prop-2-en-1-one (1) was conducted using the relevant ketones and aldehydes. Starting from analogue (1), cyclization reaction by implementing the reflux method being used to yield pyrazoline derivative (2). These compounds underwent a preliminary characterization through IR spectroscopy. Together, the Auxiliary scans were performed spending the 6-311++G(d,p)/B3LYP method. Geometry of fully optimized structure with their binding informations, orbitals nature in molecules, electrostatic locations, values of dipole moments and atomic charges designed Mulliken’s were anticipated. From these values, the reactive sites, molecules ability to accept or release a electron tendency, global descriptive parameters are noted. In addition to these studies, the pharmokinetical behaviours are predicted by pkCSM and SwissADME tools. Further, the anti-inflammatory behaviour of molecules 1 and 2 are projected by molecular docking method with COX-II enzyme (pdb id : 3LN1). The docking interactions are better for both molecules and significantly important when compared with standard. [ABSTRACT FROM AUTHOR]

Context and results: A nanocomposite photocatalyst consisting of polyaniline (PANI) and copper oxide (CuO) was successfully synthesized through an in-situ polymerization approach using aniline as the precursor. The synthesized nanocomposite was characterized using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), UV–visible spectroscopy (UV–Vis), determination of the point of zero charge (pHPZC), and scanning electron microscopy (SEM). The photocatalytic efficiency of the PANI–CuO nanocomposite was evaluated in the context of photodegrading Malachite Green (MG) dye under visible light. Malachite Green, a synthetic dye commonly used in the textile and aquaculture industries, is a significant contaminant due to its toxic, mutagenic, and carcinogenic properties, making its removal from water resources crucial for environmental and human health. Distilled water artificially contaminated with MG dye was used as the medium for testing. The parameters influencing the photodegradation efficiency were comprehensively investigated. These parameters included catalyst dosage, reaction time, initial dye concentration, and pH. The results of this study indicate that the degradation efficiency of MG dye displayed an upward trend with time, catalyst dosage, and pH while exhibiting a converse relationship with the initial dye concentration. A degradation rate of 97% was achieved with an initial concentration of 20 mg L−1, employing a catalyst dose of 1.6 g L−1 at pH 6 for a reaction time of 180 min. Furthermore, the reusability of the catalyst was assessed, revealing consistent performance over five consecutive cycles. Computational and theoretical techniques: Density functional theory (DFT) was employed to optimize the structures of PANI, PANI–CuO, and their respective complexes formed through dye interaction, employing Gaussian software. These calculations employed the B3LYP/6–311G + + (d,p) basis set in an aqueous environment with water serving as the solvent. The kinetics of Malachite Green degradation were analyzed using both first and second-order kinetic models. [ABSTRACT FROM AUTHOR]

Background/Objectives: Helicobacter pylori infects approximately half of the global population, causing chronic gastritis, peptic ulcers, and gastric cancer, a leading cause of cancer mortality. While current therapies face challenges from rising antibiotic resistance, particularly to clarithromycin, alongside treatment complexity and costs, the World Health Organization has prioritized the development of new antibiotics to combat this high-risk pathogen. In this study, we employed computer-aided drug design (CADD) methodologies, including molecular docking, Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) analysis, molecular dynamics (MD) simulations, and Density Functional Theory (DFT) calculations, to explore the potential repurposing of FDA-approved agents as inhibitors of Helicobacter pylori shikimate kinase (HpSK). Methods: Using the Glide module, the HTVS method was initially applied to screen 1615 FDA-approved agents followed by extra-precision (XP) docking for the obtained 111 hits. The obtained XP scores were used to confine the results to those hits with a score above the reference ligand, shikimate, score. This yielded 31 final hits with an XP score above −5.867. MM-GBSA calculations were performed on these top candidates and the reference ligand to refine the analysis and compounds’ prioritization. Results: The 31 compounds displayed binding free energy (ΔGbind) values ranging from 3.61 to −55.92 kcal/mol, with shikimate exhibiting a ΔGbind of −34.24 kcal/mol and 10 hits having a lower ΔGbind value. Out of these ten, three drugs—Dolutegravir, Cangrelor, and Isavuconazonium—were selected for further analysis based on their drug-like properties. Robust and stable binding profiles for both Isavuconazonium and Cangrelor were verified via molecular dynamics simulation. Additionally, Density Functional Theory (DFT) analysis was conducted, and the Highest Occupied Molecular Orbitals (HOMOs), Lowest Unoccupied Molecular Orbitals (LUMOs), and the energy gap (HLG) between them were calculated. All three drug candidates displayed lower HLG values than shikimate, suggesting higher reactivity and more efficient electronic transitions than the reference ligand. Conclusions: These findings suggest that the identified drugs, although not optimal for direct repurposing, would serve as promising leads against Helicobacter pylori shikimate kinase. These drugs could be valuable leads for experimental assessment and further optimization, particularly with no prototype yet identified. In terms of potential for clinical repurposing, the results point to diflunisal as a promising candidate for further testing.

Given the growing demand for new materials for supercapacitor applications, high entropy alloys (HEAs) are being extensively investigated. They are an efficient alternative to existing energy sources due to their synergistic contribution from individual element. We demonstrate the development of nanostructured HEA (FeCoNiCuMn) as a cathode material with specific capacitance (Cs) of ~388 F g−1 (5 mV s−1). As anode material, green graphene (rice straw biochar) synthesized using pyrolysis shows a maximum Cs of ~560 F g−1 at similar scan rate (5 mV s−1). A hybrid asymmetric liquid state device was assembled using the FeCoNiCuMn nanostructured HEA and green graphene as electrodes. Utilizing the green source, the device provided a high Cs of 83.22 F g−1 at 2 A g−1. The specific energy of the device was 33.4 Wh kg−1 and specific power of 1.7 kW kg−1. The electrochemical behavior of each element in the high entropy composition was studied through post X‐ray photoelectron spectroscopy and scanning electron microscopic analysis. The chemical behavior of FeCoNiCuMn is further investigated using DFT studies. The enhanced electrochemical properties and synergistic contribution of each element of the HEA is studied via d‐band theory. The current study can be utilized to develop asymmetric hybrid supercapacitors as environmental friendly energy source. [ABSTRACT FROM AUTHOR]

We present a kinetic and theoretical study of electrophilic aromatic substitution (SEAr) involving 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide 1 with a series of 5-R-substituted indoles 2a-e (R = CN, Cl, H, Me and NH2) in acetonitrile at 20 °C. Single electron transfer (SET) mechanism was proposed and confirmed by the agreement between the rate constants (k) and the oxidation potentials (Epox) of these series of indoles. Using Mayr's equation, the electrophilicity parameter (E) of 1 at C-7 position is derived and compared with the same parameter estimated using empirical equation E versus. pKa. Density Functional Theory (DFT) calculations were performed to confirm the suggested reaction mechanisms and elucidate the origin of the electrophilic reactivity of 1. Notably, a linear correlation (R2 = 0.9957) between the experimental nucleophilicity (N) and the theoretical model of nucleophilicity (ω−1) determined in this work of various 5-R-substituted indoles has been obtained and discussed. Mayr and Parr's approaches were combined with the correlation N vs ω−1 established in the present work, to evaluate the empirical electrophilicity parameter (E) of 2-(2′,4′,6′-trinitrophenyl)-4,6-dinitrobenzotriazole 1-oxide and the unknown nucleophile specific parameters (N and sN) of four new 5-R-substituted indoles (R = NO2, F, H and N(CH3)2) in acetonitrile. [ABSTRACT FROM AUTHOR]

In the backdrop of today's environmental priorities, where toxicity and stability hinder lead‐based perovskite solar cell (PSC) progress, the emergence of lead‐free alternatives like Cs2AgBiBr6 perovskites has gained significance. This study revolves around the comprehensive evaluation of Cs2AgBiBr6 as a potential photovoltaic (PV) material, using density functional theory (DFT) calculations with CASTEP. Revealing a vital bandgap of 1.654 eV and emphasizing the contributions of Ag‐4d and Br‐4p orbitals, this analysis also underscores Ag atoms' dominance in charge distribution. Optically, Cs2AgBiBr6 exhibits UV absorption peaks around 15 eV, intensifying with photon energy up to 3.75 eV, hinting at its promise for solar applications. Guided by DFT, forty configurations involving various electron transport layers (ETLs) and hole transport layers (HTLs) are explored. Among these, CNTS emerges as the prime HTL due to ideal absorber alignment. The spotlight architecture, FTO/AZnO/Cs2AgBiBr6/CNTS/Au, boasts exceptional efficiency (23.5%), Voc (1.38 V), Jsc (21.38 mA cm−2), and FF (79.9%). In contrast, FTO/CdZnS/Cs2AgBiBr6/CNTS/Au achieves a slightly lower 23.15% efficiency. Real‐world intricacies are probed, encompassing resistances, temperature, current–voltage (J–V) traits, and quantum efficiency (QE), enhancing practical relevance. These findings are thoughtfully contextualized within prior literature, showcasing the study's contributions to non‐toxic, inorganic perovskite solar technology. This work aspires to positively steer sustainable PV advancement. [ABSTRACT FROM AUTHOR]

In today's technological era, the increased consumption of fossil fuels has taken a severe toll on the environment. In response to this, researchers are actively pursuing to develop efficient methods such as water splitting to obtain cleaner fuel and mitigate the adverse effects on the environment. However, the reactions involved in this process are sluggish. In order to enhance the reaction rate, scientists have been exploring efficient catalysts with long-term durability and stability and the ability to facilitate the kinetics of the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). Furthermore, due to the instability, high cost, and scarcity of noble-metal-based catalysts, researchers have shifted their focus to nanoporous-based metal–organic framework (MOF) and covalent organic framework (COF) catalysts, which not only offer enhanced stability but also contribute to increased conductivity, a crucial factor for materials used in water-splitting processes. Certain MOFs have been found to surpass platinum- and iridium-based catalysts in water catalysis. COFs also enhance OER and HER kinetics due to their large surface area, porosity, and excellent electrical conductivity, establishing them as valuable electrocatalysts in diverse applications. This Review provides a comprehensive investigation of electrocatalysts based on MOFs and COFs, encompassing their classification and synthetic pathways, with a special emphasis on their HER/OER performance. It also delves into intricate aspects such as structure–property correlations and nanostructure engineering, offering a comprehensive understanding of these materials in the context of electrocatalysis. Moreover, some of these catalysts exhibit notable efficiency for OER while others demonstrate proficiency for HER, which showcases their versatile electrocatalytic capabilities. Additionally, this Review sheds light on the future challenges confronting water splitting and engages in a discourse on potential solutions. [ABSTRACT FROM AUTHOR]

Synthesized crystal of Hexa (4‐aminopyridine) triscopper(II) carbonate trihydrate with the chemical formula C33 H42 Cu3 N12 O12. Molecular structure of synthesized compound determined by single crystal X‐ray diffraction (SCXRD) of Hexa (4‐aminopyridine) triscopper(II) carbonate trihydrate. The 4‐aminopyridine molecular is bonded with copper atoms via the aromatic ring's nitrogen atoms (Cu‐N). The analysis of the Hirshfeld surface is essential to the crystal packing process because of the intermolecular interactions. Intermolecular interactions of hydrogen bonds are revealed through Hirshfeld surface analysis viewed by 3D and 2D fingerprint plots. A novel organic‐inorganic hybrid crystal is Hexa (4‐aminopyridine) triscopper(II) carbonate trihydrate determined, and their study of this crystal reveals various intermolecular interactions responsible for crystal stability. [ABSTRACT FROM AUTHOR]

Abstract In the backdrop of today's environmental priorities, where toxicity and stability hinder lead‐based perovskite solar cell (PSC) progress, the emergence of lead‐free alternatives like Cs2AgBiBr6 perovskites has gained significance. This study revolves around the comprehensive evaluation of Cs2AgBiBr6 as a potential photovoltaic (PV) material, using density functional theory (DFT) calculations with CASTEP. Revealing a vital bandgap of 1.654 eV and emphasizing the contributions of Ag‐4d and Br‐4p orbitals, this analysis also underscores Ag atoms' dominance in charge distribution. Optically, Cs2AgBiBr6 exhibits UV absorption peaks around 15 eV, intensifying with photon energy up to 3.75 eV, hinting at its promise for solar applications. Guided by DFT, forty configurations involving various electron transport layers (ETLs) and hole transport layers (HTLs) are explored. Among these, CNTS emerges as the prime HTL due to ideal absorber alignment. The spotlight architecture, FTO/AZnO/Cs2AgBiBr6/CNTS/Au, boasts exceptional efficiency (23.5%), Voc (1.38 V), Jsc (21.38 mA cm−2), and FF (79.9%). In contrast, FTO/CdZnS/Cs2AgBiBr6/CNTS/Au achieves a slightly lower 23.15% efficiency. Real‐world intricacies are probed, encompassing resistances, temperature, current–voltage (J–V) traits, and quantum efficiency (QE), enhancing practical relevance. These findings are thoughtfully contextualized within prior literature, showcasing the study's contributions to non‐toxic, inorganic perovskite solar technology. This work aspires to positively steer sustainable PV advancement.

BACKGROUND: To discover and develop novel acaricidal compounds, a series of 2‐fluoro‐4‐methyl/chlorine‐5‐((2,2,2‐trifluoroethyl)thio)aniline/phenol compounds containing N/O‐benzyl moieties were synthesized based on lead compound LZ‐1. RESULTS: The activity of these compounds against carmine spider mites (Tetranychus cinnabarinus) was determined using the leaf‐spray method. Bioassays indicated that most of the designed target compounds possessed moderate to excellent acaricidal activity against adult T. cinnabarinus. The median lethal concentrations of 25b and 26b were 0.683 and 2.448 mg L−1 against adult mites, respectively; exceeding those of bifenazate (7.519 mg L−1) and lead compound LZ‐1(3.658 mg L−1). Compound 25b exhibited 100% mortality in T. cinnabarinus larvae at 10 mg L−1. CONCLUSION: Continuing the study of these compounds in field trials, we compared the efficacy of mite killing by compound 25b with the commercial pesticide spirodiclofen and showed that mite control achieved 95.9% and 83.0% lethality at 10 and 22 days post‐treatment. In comparison, spirodiclofen showed 92.7% lethality at 10 days and 77.2% lethality at 22 days post‐treatment at a concentration of 100 mg L−1. Results showed that 25b produced more facile and long‐lasting control against T. cinnabarinus than the commercial acaricide spirodiclofen. Density functional theory analysis and electrostatic potential calculations of various molecular substitutions suggested some useful models to achieve other highly active miticidal compounds. © 2023 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

Abstract2-Benzanine, also recognized as isoquinoline or benzo pyridine, acts as a weak tertiary base with diverse biological and pharmacological effects. These include potential activities against Parkinson’s disease, antimalarial, anti-HIV, insect growth, anticancer, antibiotic, antileukemic properties, and the ability to serve as a chiral ligand scaffold. In this study, the B3LYP technique and the basis set 6-311++G(d, p) were employed for both computational and experimental examinations of isoquinoline using density functional theory (DFT). The findings revealed that isoquinoline possesses a dipole moment of 2.004 D and rotational constants (GHz) of 3.101, 1.22, and 0.875. Various tests, including IR, UV–visible, HNMR, and binding energies, corroborated the experimental results. Analyzing the computed energy difference between the highest occupied molecular orbital (HOMO) at −5.581 eV and the lowest unoccupied molecular orbital (LUMO) at 1.801 eV indicated the stability of isoquinoline, with an energy gap of 3.78 eV. The electron polarizability and chemical hardness values were found to be 1.89 and 0.529, respectively. Drug-likeness tests suggest that isoquinoline could function as an antibiotic, given its similarity in effects to other compounds such as isoquinoline, quinolone, debrisoquine, palmatine, columbamine, and jatropine. [ABSTRACT FROM AUTHOR]

The significance of stereoselective C−H bond functionalization thrives on its direct application potential to pharmaceuticals or complex chiral molecule synthesis. Complication arises when there are multiple stereogenic elements such as a center and an axis of chirality to control. Over the years cooperative assistance of multiple chiral ligands has been applied to control only chiral centers. In this work, we harness the essence of cooperative ligand approach to control two different stereogenic elements in the same molecule by atroposelective allylation to synthesize axially chiral biaryls from its racemic precursor. The crucial roles played by chiral phosphoric acid and chiral amino acid ligand in concert helped us to obtain one major stereoisomer out of four distinct possibilities. [ABSTRACT FROM AUTHOR]

We report derivatives of 2,5-disubstituted-1,3,4-oxadiazole as powerful anti-TB and antioxidant compounds. Using substituted aryloxy acetic acids (2a–f) and isoniazid (3) in the presence of phosphorus oxychloride, a series of new 2-(substituted-aryloxymethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazoles (4a–f) are synthesized. IR, 1H NMR, and mass spectral data were used to physically and spectroscopically describe the synthesized molecules. Density Functional Theory (DFT) calculations were performed at the DFT/B3LYP level using 6-31 G++ (d, p) to reproduce the structure and geometry. The non-linear visual characteristic of compounds is determined by the first-order hyperpolarizability calculation. To analyze the charge transfer interface between the structures, HOMO and LUMO investigations were used. The in vitro anti-TB and antioxidant activity was carried out. The compound 4d exhibited excellent anti-TB activity with a MIC value of 3.12 µg/ml. The compounds 4b and 4c showed promising antioxidant activity at a concentration of 10 µg/ml with inhibition rates of 68.36% and 69.26% respectively. Furthermore, the docking studies for the newly synthesized molecules were carried out by Auto dock software with proteins InhA (4TZK) and Cytochrome c peroxidase (2X08). All the compounds showed a strong binding affinity for the docked proteins. [ABSTRACT FROM AUTHOR]

Microbial multidrug resistance is becoming a global menace to humanity, and finding alternative approaches to combat these "superbugs" is critical. Targeting quorum sensing (QS), which is essential for bacterial biofilm formation and virulence factors production, represents a viable alternative strategy for combating a variety of diseases. Accordingly, the current work reports potential QS inhibitors (QSIs), which could target the transcriptional regulator protein CviR in the model QS bacterium Chromobacterium violaceum. A set of novel hybrids 4(a–k) were synthesized using the virtual screening results of structurally based hybrids of the 2-indolinone-thiazolidine scaffold on the CviR active pocket residues. The ability of these hybrids to inhibit the QS system was tested against C. violaceum, and two molecules (4h and 4i) revealed promising antivirulence activity. Biofilm formation and motility were both impaired in the treated bacterial cells. Moreover, the molecular docking of these two compounds was comparable with that of chlorolactone (CL), a native inhibitor of the C. violaceum CviR. The global chemical descriptors were calculated for compounds 4h and 4i and found to be more reactive than the native inhibitor, CL. Furthermore, the in silico ADME prediction profiles of these two lead compounds, 4h and 4i, showed good ADME profiles. [ABSTRACT FROM AUTHOR]