Strong Binding Energy Research Articles

Acute Oral Toxicity, Antioxidant Activity and Molecular Docking Study of 2-(4-Bromo-phenoxy)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-chromen- 2-yl]-acetamide.

Several studies have been conducted on 4-H chromene compounds because of their intriguing pharmacological and biological properties. Various new natural compounds having a chromene foundation have been reported over the past 20 years. In the present study, we reported the acute oral toxicity, antioxidant activity, and molecular docking study of the most active 4H-chromene derivative2-(4-Bromo-phenoxy)-N-[6-chloro-4-(4- chlorophenyl)-3-cyano-4H-chromen-2-yl]-acetamide (A9). The acute oral toxicity was carried out as per OECD 423 guidelines. For investigating the antioxidant activity, various biochemical parameters in colon tissue like SOD, CAT, MDA, PC and GSH and also enzyme levels, such as ALT, AST, ALP, and LDH, were measured in this experiment. Acute oral toxicity study indicated that the A9 ligand was found to be safer in animals. Additionally, the A9 ligand had significant antioxidant properties at various doses and was not found to be harmful to the liver. Due to its stronger binding energy and the appropriate interactions that induce inhibition, the A9 ligand's antioxidant function was also validated by additional molecular docking research. This compound can be exploited as a lead molecule in further research.

Role of Hemigraphis alternata in wound healing: metabolomic profiling and molecular insights into mechanisms

Hemigraphis alternata (H. alternata), commonly known as Red Flame Ivy, is widely recognized for its wound healing capabilities. However, the pharmacologically active plant components and their mechanisms of action in wound healing are yet to be determined. This study presents the mass spectrometry-based global metabolite profiling of aqueous and ethanolic extract of H. alternata leaves. The analysis identified 2285 metabolites from 24,203 spectra obtained in both positive and negative polarities. The identified metabolites were classified under ketones, carboxylic acids, primary aliphatic amines, steroids and steroid derivatives. We performed network pharmacology analysis to explore metabolite–protein interactions and identified 124 human proteins as targets for H. alternata metabolites. Among these, several of them were implicated in wound healing including prothrombin (F2), alpha-2A adrenergic receptor (ADRA2A) and fibroblast growth factor receptor 1 (FGFR1). Gene ontology analysis of target proteins enriched cellular functions related to glucose metabolic process, platelet activation, membrane organization and response to wounding. Additionally, pathway enrichment analysis revealed potential molecular network involved in wound healing. Moreover, in-silico docking analysis showed strong binding energy between H. alternata metabolites with identified protein targets (F2 and PTPN11). Furthermore, the key metabolites involved in wound healing were further validated by multiple reaction monitoring-based targeted analysis.

Investigation of the potential effects of estrogen receptor modulators on immune checkpoint molecules

Immune checkpoints regulate the immune system response. Recent studies suggest that flavonoids, known as phytoestrogens, may inhibit the PD-1/PD-L1 axis. We explored the potential of estrogens and 17 Selective Estrogen Receptor Modulators (SERMs) as inhibiting ligands for immune checkpoint proteins (CTLA-4, PD-L1, PD-1, and CD80). Our docking studies revealed strong binding energy values for quinestrol, quercetin, and bazedoxifene, indicating their potential to inhibit PD-1 and CTLA-4. Quercetin and bazedoxifene, known to modulate EGFR and IL-6R alongside estrogen receptors, can influence the immune checkpoint functionality. We discuss the impact of SERMs on PD-1 and CTLA-4, suggesting that these SERMs could have therapeutic effects through immune checkpoint inhibition. This study highlights the potential of SERMs as inhibitory ligands for immune checkpoint proteins, emphasizing the importance of considering PD-1 and CTLA-4 inhibition when evaluating SERMs as therapeutic agents. Our findings open new avenues for cancer immunotherapy by exploring the interaction between various SERMs and immune checkpoint pathways.

Protective layer for stable lithium-metal anodes at 60 mA·h/cm2 and 60 mA/cm2 with ion channel and inductive effect

Contradiction between ultrafast nucleation and deposition rates of lithium (Li) crystals at high rate and heterogeneity of Li+ flux resulting from concentration polarization has compromised the performance of Li metal anodes especially at high areal capacity and current density. Here, multifunctional protective layer consisting of MoO3 nanobelt films (MoO3-NF) is introduced on the surface of Li by a simple rolling method. The strong binding energy between Li and MoO3 guides the homogeneous nucleation and deposition of Li, while the nanobelt networks provide effective ion channels for uniform distribution of the Li+ flux. Because of the novel multifunctional protective layer, the MoO3-NF@Li anodes demonstrate a remarkable stability for 800 h with ultralow overpotential of 159 mV at extreme harsh conditions of 60 mA·h/cm2 and 60 mA/cm2. MoO3-NF@Li||LiNi0.6Co0.2Mn0.2O2 full-cells can run 100 cycles with a superior capacity retention of 84.2% under practical test conditions, demonstrating great potential for high output and energy-density metal batteries.

Molecular Docking and Molecular Dynamic Investigations of Xanthone-Chalcone Derivatives against Epidermal Growth Factor Receptor for Preliminary Discovery of Novel Anticancer Agent

Epidermal growth factor receptor (EGFR) is found to be overexpressed in cancer cells as it controls angiogenesis, cell signaling, and proliferation mechanisms. Therefore, EGFR has been known as a common target for the initial screening of new anticancer agents. Either xanthone or chalcone has been evaluated as the anticancer agents, and their activity strongly depends on the type and position of the attached functional group. Therefore, molecular hybridization between xanthone and chalcone could yield novel anticancer agents through the EGFR inhibition mechanism. Herein, a series of xanthone-chalcone derivatives with hydrogen-bond-acceptor or hydrogen-bond-donor substituents at ortho, meta, and para positions was evaluated as the EGFR inhibitor. Thirty-seven xanthone-chalcones were designed and docked in the active site of EGFR. Compared to the native ligand, pristine xanthone-chalcone gave a 1.215× stronger binding energy and a 13.97× lower binding constant. Compound 3SH was found to be the most promising candidate due to its strongest binding energy (−9.71 kcal/mol) and the lowest binding constant (0.08 µM). Furthermore, molecular dynamic studies demonstrated that complex EGFR-3SH was stable for 100 ns simulation. These in silico investigations show that the xanthone-chalcone derivative is a promising novel anticancer agent to be examined through in vitro and in vivo assays.

Highly loaded bimetallic iron-cobalt catalysts for hydrogen release from ammonia

Ammonia is a storage molecule for hydrogen, which can be released by catalytic decomposition. Inexpensive iron catalysts suffer from a low activity due to a too strong iron-nitrogen binding energy compared to more active metals such as ruthenium. Here, we show that this limitation can be overcome by combining iron with cobalt resulting in a Fe-Co bimetallic catalyst. Theoretical calculations confirm a lower metal-nitrogen binding energy for the bimetallic catalyst resulting in higher activity. Operando spectroscopy reveals that the role of cobalt in the bimetallic catalyst is to suppress the bulk-nitridation of iron and to stabilize this active state. Such catalysts are obtained from Mg(Fe,Co)2O4 spinel pre-catalysts with variable Fe:Co ratios by facile co-precipitation, calcination and reduction. The resulting Fe-Co/MgO catalysts, characterized by an extraordinary high metal loading reaching 74 wt.%, combine the advantages of a ruthenium-like electronic structure with a bulk catalyst-like microstructure typical for base metal catalysts.

The influence of ionic liquids with heterocyclic cations on CO2 hydrates formation

Kinetic characteristics of CO2 hydrates formation in the presence of eight ionic liquids with heterocyclic cations and [PF6]- anion were experimentally investigated here. It is found that the imidazolium ionic liquids with short substituted alkyl chains can inhibit CO2 hydrates formation. Increasing the alkyl chain length can alleviate the nucleation inhibition effect, and 1-hexadecyl-3-methylimidazolium hexafluorophosphate([C16mim][PF6]) with a concentration of 10 wt% even shows a slight promotion effect comparing to the pure water. In contrast, adding pyrrolidinium, piperidinium and pyridinium ionic liquids increases the nucleation temperatures, shortens the induction times and enhances the CO2 consumption. Based on DFT calculations and MD simulations, it is inferred that the strong binding energy between H2O and 1-ethyl-imidazolium hexafluorophosphate([Emim][PF6]) plays a main role on its inhibition behavior during CO2 hydrates formation. The H2O-H2O RDF curves of N-butyl pyridinium hexafluorophosphate([OPy][PF6]), N-butyl-N-methylpiperidinium hexafluorophosphate([PP14][PF6]) and N-butyl-N-methylpyrrolidinium hexafluorophosphate([PY14][PF6]) aqueous systems exhibit three peaks which become intensified and narrow with time, while [Emim][PF6]-containing system only has a single peak due to its strong interaction with water and thus inhibits the water-water attraction. In addition, RDF peaks of H2O–[PF6]- become weak gradually with time, implying that the anion [PF6]- does not engage in the structures of water cages.

Optimizing the hydrogen embrittlement resistance by Cu addition in a low carbon high strength steel

This study used the electrochemical hydrogen permeation test and the slow strain rate tensile (SSRT) test to examine the impact of Cu addition on hydrogen embrittlement (HE) in a low carbon high strength steel. The following method explains how Cu alloying affected HE resistance. (i) Cu alloying refined the prior austenite grain size, which increased the effective area of grain/packet/block/lath boundaries and mitigated the strain localization, and thus provided additional reversible hydrogen traps, homogenized the hydrogen distribution and suppressed local accumulation of hydrogen at boundaries. (ii) Cu alloying promoted the Cu-rich precipitates, which had strong binding energy with hydrogen. Also, the “incoherent” fcc Cu-rich precipitates contrary to the “slightly coherent” Cu-rich with an energy-poor trap strongly trapped hydrogen and enhanced the HE resistance.

Marine Streptomyces sp. PGC 39: A treasure trove of new antimicrobial agents, macrolidycin, and pyrachlomycin

Macrolidycin (1) and pyrachlomycin (2) were isolated from the culture broth of the marine bacterium Streptomyces sp. GSCWU 39. The isolates were characterized due to 1D and 2D-NMR spectral analyses and high resolution mass spectrometry, and were evaluated for their anti-bacterial and anti-fungal activities. At a concentration of 30 μg/mL, the compounds 1 and 2 inhibited the growth of a gram positive bacterium Streptomyces viridochromogenes and the fungus Mucor miehei. Further in order to deep the understanding for antibacterial and antifungal activities the isolates were docked against methyltransferase AviRb and ergosterol. Compounds 1 and 2 had strong binding energies of −7.32 and −6.32 kcal/mol, respectively, for the methyltransferase AviRb. Additionally, our findings for antifungal activities are further corroborated by the docking results of ergosterol with compounds 1 and 2.

Additive engineering for high-performance polythiophene gas sensors incorporating functional amine additive with strong binding energy for NO2

The performance of a gas sensor was improved by incorporating organic additives with various amine functional groups into the P3HT active layer due to the strong binding energy between the amine functional groups and the target gas.

Magnetic phase transition regulated by an interface coupling effect in CrBr3/electride Ca2N van der Waals heterostructures.

Compared with ferromagnetic (FM) materials, antiferromagnetic (AFM) materials have the advantages of not generating stray fields, resisting magnetic field disturbances, and displaying ultrafast dynamics and are thus considered as ideal candidate materials for next-generation high-speed and high-density magnetic storage. In this study, a new AFM device was constructed based on density functional theory calculations through the formation of a CrBr3/Ca2N van der Waals heterostructure. The FM ground state in CrBr3 undergoes an AFM transition when combining with the electride Ca2N. In such a system, since the metal Ca atoms form the exposed layer in the electride, the heterostructure interface has a high binding energy and a large amount of charge transfer. However, for individual electron doping, the FM ground state in the CrBr3 monolayer is robust. Therefore, the main factor in magnetic phase transition is the interface orbital coupling caused by the strong binding energy. Furthermore, the interface coupling effect was revealed to be a competition between direct exchange and superexchange interactions. Additionally, different pathways of orbital hybridization cause a transition of the magnetic anisotropy from out-of-plane to in-plane. This work not only provides a feasible strategy for changing the ground state of magnetic materials on electride substrates but also brings about more possibilities for the construction and advancement of new AFM devices.

Insights into the chirality-dependent recognition of Danshensu Bingpian Zhi stereoisomers with PPARγ.

Peroxisome proliferator-activated receptor γ (PPARγ), a nuclear receptor involved in metabolic processes, inflammation, and energy balance, represents a promising therapeutic target for cardiovascular diseases. Danshensu Bingpian Zhi (DBZ), a chiral compound derived from traditional Chinese medicine, exhibits potential as a PPARγ agonist. Using an ensemble-based docking approach, molecular dynamics (MD) simulations, and the molecular mechanics generalized born surface area (MM/GBSA) methods, we explored the binding modes and energetics of DBZ stereoisomers with the PPARγ ligand-binding domain (LBD). The results indicated that the right-handed stereoisomer (DBZR) binds like a full agonist, while the left-handed stereoisomer (DBZS) binds as a partial agonist with stronger binding energies (ΔGbind), indicating a robust interaction with PPARγ. Both the stereoisomers stabilize the β-sheet region of PPARγ-LBD, potentially protecting Ser245 from phosphorylation by Cdk5, a process implicated in atherosclerosis. Principal component analysis (PCA) and dynamic cross-correlation matrices (DCCM) revealed the complex structural dynamics within the Ω loop, β-sheet, and AF-2 region of PPARγ-LBD upon ligand binding, which may contribute to the unique binding mode and efficacy of DBZS. These findings provide insights into the molecular recognition of PPARγ-LBD by DBZ stereoisomers and their impact on the conformational dynamics of PPARγ, highlighting the therapeutic potential of DBZ and the significance of chirality in drug design.

Network pharmacology mechanisms and experimental verification of licorice in the treatment of ulcerative colitis

Ethnopharmacological relevanceLicorice is widely used in the treatment of ulcerative colitis (UC) and has good antioxidant and anti-inflammatory effects, but its specific active ingredients and mechanisms of action are still unknown. The purpose of the studyTo elucidate the specific molecular mechanisms of licorice in the treatment of UC and to experimentally verify its activity. MethodsThrough network pharmacology, the active ingredients of licorice and the molecular targets of UC were identified. A traditional Chinese medicine (TCM)-components-target-disease network diagram was established, and the binding energies of the active ingredient and targets of licorice were verified by molecular docking. A BALB/c mice model of UC was established by treatment with 3% dextran sulfate sodium (DSS). The effect of licorice on colon tissue injury was histologically assessed. The expression of IL-6 and IL-17 in colon tissue was detected by immunohistochemistry (IHC). Transmission electron microscopy (TEM) was used to observe morphological changes in mitochondria in the colon. Caco2 cells were treated with lipopolysaccharide (LPS) for 24 h to establish the cell inflammatory damage model, and cells were exposed to different concentrations of drug-containing serum of Licorice (DCSL) for 24 h. In cells treated with the drug, the contents of oxidation markers were measured and ELISA was used to determine the levels of inflammatory factors in the cells. TEM was used to observe morphological changes in mitochondria. ZO-1 and occludin were detected by Western blotting. DCSL effects on autophagy were evaluated by treating cells with DCSL and autophagy inhibitor for 24 h after LPS injection. Small interfering ribonucleic acid (si-RNA) was used to silence Nrf2 gene expression in Caco2 cells to observe the effects of DCSL on autophagy through the Nrf2/PINK1 pathway. Nrf2, PINK1, HO-1, Parkin, P62, and LC3 were detected by Western blotting. ResultsNinety-one active ingredients and 339 action targets and 792 UC disease targets were identified, 99 of which were overlapping targets. Molecular docking was used to analyze the binding energies of liquiritin, liquiritigenin, glycyrrhizic acid, and glycyrrhetinic acid to the targets, with glycyrrhetinic acid having the strongest binding energy. In the UC mouse model, licorice improved colon histopathological changes, reduced levels of IL-6 and IL-17 and repaired mitochondrial damage. In the LPS-induced inflammation model of Caco2 cells, DCSL decreased MDA, IL-1β, Il-6, and TNF-α levels and increased those of Superoxide Dismutase (SOD), glutathione peroxidase (GSH-PX), and IL-10, and improved the morphological changes of mitochondria. Increased expression of Nrf2, PINK1, Parkin, HO-1, ZO-1, occludin, P62, and LC3 promoted autophagy and reduced inflammation levels. ConclusionLicorice improves UC, which may be related to the activation of the Nrf2/PINK1 signaling pathway that regulates autophagy.

Exploring 7β-amino-6-nitrocholestens as COVID-19 antivirals: in silico, synthesis, evaluation, and integration of artificial intelligence (AI) in drug design: assessing the cytotoxicity and antioxidant activity of 3β-acetoxynitrocholestane.

In light of the ongoing pandemic caused by SARS-CoV-2, effective and clinically translatable treatments are desperately needed for COVID-19 and its emerging variants. In this study, some derivatives, including 7β-aminocholestene compounds, and 3β-acetoxy-6-nitrocholesta-4,6-diene were synthesized, in quantitative yields from 7β-bromo-6-nitrocholest-5-enes (1-3) with a small library of amines. The synthesized steroidal products were then thoroughly characterized using a range of physicochemical techniques, including IR, NMR, UV, MS, and elemental analysis. Next, a virtual screening based on structures using docking studies was conducted to investigate the potential of these synthesized compounds as therapeutic candidates against SARS-CoV-2. Specifically, we evaluated the compounds' binding energy of the reactants and their products with three SARS-CoV-2 functional proteins: the papain-like protease, 3C-like protease or main protease, and RNA-dependent RNA polymerase. Our results indicate that the 7β-aminocholestene derivatives (4-8) display intermediate to excellent binding energy, suggesting that they interact strongly with the receptor's active amino acids and may be promising drug candidates for inhibiting SARS-CoV-2. Although the starting steroid derivatives; 7β-bromo-6-nitrocholest-5-enes (1-3) and one steroid product; 3β-acetoxy-6-nitrocholesta-4,6-diene (9) exhibited strong binding energies with various SARS-CoV-2 receptors, they did not meet the Lipinski Rule and ADMET properties required for drug development. These compounds showed either mutagenic or reproductive/developmental toxicity when assessed using toxicity prediction software. The findings based on structure-based virtual screening, suggest that 7β-aminocholestaines (4-8) may be useful for reducing the susceptibility to SARS-CoV-2 infection. The docking pose of compound 4, which has a high score of -7.4 kcal mol-1, was subjected to AI-assisted deep learning to generate 60 AI-designed molecules for drug design. Molecular docking of these AI molecules was performed to select optimal candidates for further analysis and visualization. The cytotoxicity and antioxidant effects of 3β-acetoxy-6-nitrocholesta-4,6-diene were tested in vitro, showing marked cytotoxicity and antioxidant activity. To elucidate the molecular basis for these effects, steroidal compound 9 was subjected to molecular docking analysis to identify potential binding interactions. The stability of the top-ranked docking pose was subsequently assessed using molecular dynamics simulations.

In silico computational prediction of Saussurea pulchella compounds with inhibitory effects on plasmepsin X in Plasmodiumfalciparum

Malaria poses serious problems in countries located in tropical and subtropical regions worldwide. Plasmodium falciparum is responsible for approximately 90 % of malaria-related deaths worldwide. Therefore, alternative treatments are required to effectively reduce the number of malaria cases. Therefore, the objective of this study was to explore alternative malaria treatments by identifying compounds targeting P. falciparum plasmepsin X and characterizing the interactions under various temperatures. Molecular docking was used to evaluate interactions between polyphenolic compounds from Saussurea pulchella and plasmepsin X, followed by stability analyses using molecular dynamics (MD) simulations. Selected compounds were analyzed for biological activity, reactivity, and toxicity. RMSD (root mean square deviation), RMSF (root mean square fluctuation), Rg (radius of gyration), SASA (solvent-accessible surface area), and H-bonds were evaluated. Furthermore, MM-PBSA (molecular mechanics Poisson–Boltzmann surface area), PCA (principal component analysis), and DCCM (dynamic cross-correlation matrix) were use to evaluate effects of various temperatures. Pinoresinol 4-glucoside had a binding energy of 10.006 kcal/mol and was predicted to be nontoxic. MD simulations of pinoresinol 4-glucoside were conducted at different temperatures (298 K, 300 K, 305 K, 310 K, and 320 K) over a trajectory of 150 ns, revealing a strong binding energy using the MM-PBSA method. Our findings suggest that pinoresinol 4-glucoside is an alternative treatment for malaria and should be further evaluated at the laboratory and clinical levels.

Study on the occurrence state of main components of phosphogypsum dihydrate and its impurity distribution.

The dihydrate phosphoric acid process is the mainstream technique. However, the phosphogypsum (PG) produced contains high levels of impurities such as phosphorus and fluorine, severely constraining its valorization. In order to elucidate the occurrence patterns of phosphorus and fluorine impurities in PG, this study employed analytical methods including XRF, XRD, AMICS (Automated Mineralogy Integrated with Chemistry System), XPS, and chemical element balance analysis. We investigated the occurrence states of phosphorus, fluorine, silicon, iron, and aluminum elements in PG from wet-process phosphoric acid production, as well as the distribution characteristics of phosphorus and fluorine impurities. Additionally, we utilized Density Functional Theory (DFT) calculations to determine the binding energies of major minerals with water-soluble phosphate and fluoride groups, and analyzed the zeta potentials of gypsum and quartz mineral surfaces. The results indicate that the main mineral phases in PG are gypsum, quartz, potassium silicate minerals, aluminosilicate minerals, and hematite, predominantly occurring in monomineralic forms. Phosphorus impurities primarily exist in calcium silicate and hematite minerals, while fluorine is mainly associated with gypsum and potassium silicate minerals. DFT calculations demonstrate strong binding energies between calcium silicate and hematite minerals with PO4 3-, as well as between gypsum and quartz minerals with F-. The acidic conditions in the separation tank during wet-process phosphoric acid production may contribute to the distinctive distribution characteristics of phosphorus and fluorine impurities in PG.

A microporous Cd(II)-MOF for efficient separation of trace SO2 from SO2/CO2/N2 mixture

Trace SO2 removal of flue gas is very important to prevent environmental pollution. Porous Metal-Organic Frameworks (MOFs) possess natural advantages for the mixed gas separation. In the present work, a new microporous Cd(II)-MOF (named HBU-23) has been conveniently synthesized, it possesses a three dimensional (3D) coordination network with trinuclear cluster units. The BET surface area of HBU-23 reaches 384.20 m2/g and the pore size distribution is 6.79 Å. HBU-23 exhibits excellent adsorption ability for SO2, and the saturated adsorption capacity can reach 91.38 cm3/g under ambient condition. More importantly, the compound exhibits higher IAST selectivities for the mixture gases of SO2/CO2 (10 %, 58.9), SO2/N2 (10 %, 2333.5) and SO2/CH4 (10 %, 484.8), which indicate its’ possible applications in the field of flue gas and natural gas desulfurization. Breakthrough experiments further prove that it can be efficiently removal trace SO2 from flue gas, and it can be reused at least three cycles without obvious degradation in separating ability. Furthermore, HBU-23 also shows better separation selectivity of C2H2/CO2 (50 %, 3.0) and CO2/N2 (15 %, 28.4). GCMC simulations and DFT calculations reveal its effective separation property can attribute to the strong interaction and binding energy between HBU-23 and SO2 molecules. The work will contribute to the rational design new MOFs used as gas adsorbents.

Two-Dimensional Carbon Nitride as a Support of Single Metal Atom for Carbon Dioxide Reduction Reaction

Electrochemical conversion of CO2 into added-value chemicals is an important approach to recycle CO2. Heterogeneous catalysis is widely used in industrial applications because of the possibility of facile separation, which reduces the operating costs, although heterogeneous catalysts often have limited selectivity. In contrast, homogeneous catalysts are very selective although they have limited industrial applications due to their cost, the use of precious metals, and the difficulty in separating and recovering the catalysts. Currently, the research community is trying to combine the properties of homogeneous and heterogeneous catalysts. From the heterogeneous catalyst perspective, research has been focused on creating smaller and dispersed catalyst particles. Single-atom catalysts (SACs), which comprise atoms of metal species dispersed on a solid support, are expected to bridge the homogeneous and heterogeneous catalyst properties.The work described herein explores, by means of density functional simulations, the electrocatalytic CO2 reduction reaction (CO2RR) using several single transition metal atoms anchored in 2D graphitic carbon nitride (g-C3N4),1 focusing on the group XI transition metals since they include Cu, the only transition metal capable of reducing CO2 to hydrocarbons and alcohols with acceptable faradaic efficiencies. Moreover, the Cu1/g-C3N4 system has been experimentally evaluated as CO2RR electrocatalysts. 2D g-C3N4 has been demonstrated to be a competitive candidate for electrocatalytic CO2 reduction since it can act as an active support for single metal-atom catalysts, mainly Cu, Pd, and Pt, and the deposition of Au single atom was experimentally characterized.The computational hydrogen electrode model has been used to explore the suitability of several transition metals atoms anchored to C3N4, showing that single atoms enhance the catalytic activity of the system as the first proton–electron transfer is thermodynamically favored in comparison to bare carbon nitride support. Our theoretical interpretations are consistent with the experimental results using Cu1/g-C3N4,2 revealing that the competitive H2 generation is favored due to the strong CO binding energies. This fact reinforced the capability of our computational models to predict the behavior of several single metal atom electrocatalysts to reduce CO2, for instance, predicting that Au can promote the methane formation after eight electron-proton transfer processes. Our computational study paves the road to finding suitable metals that catalyze the first proton–electron transfer in the carbon dioxide reduction reaction. Posada-Pérez, A. Vidal-López, M. Solà, and A. Poater, 2023, Phys. Chem. Chem. Phys, 25, 8574.Cometto, A. Ugolotti, E. Grazietti, A. Moretto, G. Bottaro, L. Armelao, C. Di Valentin, L. Calvillo and G. A. Granozzi, npj 2D Mater. Appl., 2021, 5, 63. Figure 1

Effect of ligands regulation on Al-based metal organic frameworks for selective adsorption of xenon from spent fuel

Effective separation of inert gas such as Xe and Kr from used nuclear fuel is significant for maintaining ecological environment safety and recycling nuclear fuel. In this study, Al-CDC and Al-BDC with similar linear ligands were synthesized to reveal the influence of ligand regulation on Xe separation under different pressure conditions. The results displayed that the adsorption capacity of Al-BDC for Xe could reach 2.66 mmol g-1 under normal pressure, which is 1.11 times higher than that of Al-CDC, depending on its higher specific surface area and bigger pore volume. On the contrary, the Xe adsorption capacity of Al-CDC with the feature of narrow micropore structure and saturated C-H or oxygen-containing functional groups reached 1.44 mmol g−1 at 0.1 bar, which was 2.82 times higher than that of Al-BDC, resulting in a remarkable difference in Xe working capacity between Al-CDC (0.43 mmol g−1) and Al-BDC (0.073 mmol g−1) through dynamic breakthrough experiments. Meanwhile, the Henry’s selectivity of Al-CDC for Xe/Kr and Xe/N2 was up to 13.97 and 110.31, Compared with most porous adsorbents in previous reports, Al-CDC exhibits both high adsorption capacity and high selectivity. Innovatively, we analyzed the advantage in capacity and selectivity by the perspective of ligands, and the calculation results of the complete cell also proved that the saturated C-H group and benzene ring center on cyclohexane are the main adsorption sites of Al-CDC and Al-BDC for Xe, respectively. Therefore, a higher polar ligand in Al-CDC could lead to strong static binding energy and single cell binding energy which attribute to a high selective Xe adsorption. These results revealed the key structural characteristics for selective Xe adsorption under different pressure conditions, providing valuable suggestions for the design of separation materials from spent fuel.

Molecular structure, characterization, in vitro and in-silico studies of N,N-dimethyl aminophenyl schiff's base-chalcone hybrid

This study reports the synthesis and characterization of a novel compound, a chalcone-based Schiff base (SBC), with potential applications in anti-inflammatory and anti-diabetic treatments. Chalcones, known for their diverse biological activities, are combined with Schiff bases, versatile compounds, to create the SBC. The synthesis process involves aldol condensation and Schiff base formation. The compound's structure is confirmed through NMR, FT-IR, and mass spectroscopic analyses. The UV–visible spectroscopy reveals the compound's electronic properties, and molecular docking experiments indicate its potential to interact with enzymes related to inflammation and diabetes. Anti-inflammatory activity is evaluated through a protein denaturation assay using bovine serum albumin. SBC demonstrates significant anti-inflammatory activity, outperforming standard drug molecules, and exhibits concentration-dependent effects. In an α-amylase inhibitory assay, a vital enzyme in the digestive process related to diabetes, SBC shows remarkable inhibition, surpassing standard drug performance, especially at higher concentrations. Molecular docking studies suggest the compound's potential interactions with enzymes responsible for inflammation and diabetes. SBC displays strong binding energies and inhibition constants with α-amylase, indicating its suitability for diabetes-related studies. The synthesis and characterization of SBC, combined with its excellent anti-inflammatory and anti-diabetic activities, underscore its potential as a promising candidate for further biomedical research and therapeutic development.