Pyrazole and sulfonamide constitute an important class of drugs, with several types of pharmacological agents. Facile synthesis of two new series of 3,5-dimethyl-1H-pyrazole-4-sulfonamide and 1,3,5-trimethyl-1H-pyrazole-4-sulfonamide derivatives was designed and synthesized. These pyrazole-4-sulfonamide derivatives are characterized by Fourier transform infrared (FT-IR), 1H NMR, 13C NMR, and elemental analysis, and their biological evolution data are presented. This paved way for the development of new pyrazole-4-sulfonamide derivatives. These compounds are tested for their in vitro antiproliferative activity against U937 cells by the CellTiter-Glo Luminescent cell viability assay using Mitomycin C. Cytotoxicity detection is based on the measurement of LDH activity, while these compounds did not exhibit cytotoxic activity on these cells. Half maximal inhibitory concentration (IC50) was calculated by Graph Pad Prism software for each dose. Their structure–activity relationships were obtained and discussed.

Resin molecules play a crucial role in the stability of colloidal asphaltene particles in petroleum reservoirs. De-stabilization of the asphaltene/resin interaction due to changes in thermodynamic parameters can cause asphaltene precipitation, thus leading to petroleum field problems such as decreased in situ permeability, as well as severe plugging problems in production facilities. One remedial technology used in the oil industry involves developing synthetic resins with enhanced chemical potential to increase the stability of asphaltene in the oil phase. However, accurately predicting what synthetic resin structures are compatible with asphaltenes in this context can be difficult and ineffective. Here, we introduce a method that enhances the stability of colloidal asphaltene in petroleum fluid by increasing the concentrations of natural-state oil resins and increases reservoir oil recovery by increasing the oil’s aromatic power solvency. The stability of colloidal asphaltene and improvements in oil reservoir recovery were investigated by using an oil prefractionation process and a solvent deasphalting technology based on the residuum oil supercritical extraction process to develop three types of deasphalted oils derived from Kuwait Marrat oil. Using these methods, we found that resin concentration by volume in Marrat oil increased with the removal of more oil fractions. Asphaltene stability in the oil phase was strongly influenced by resin concentration. The deasphalted oils’ aromatic power solvency increased the oil reservoir permeability by twofold. No formation damage was observed for all DAO products in core flooding tests.

Porous Bi2O3–Bi2S3 composite sheets were constructed through a combinational methodology of chemical bath deposition and hydrothermal reaction. The Na2S precursor concentration in the hydrothermal solution was varied to understand the correlation between the vulcanization degree and structure evolution of the porous Bi2O3–Bi2S3 composite sheets. The control of the etching rate of the Bi2O3 sheet template and the regrowth rate of Bi2S3 crystallites via suitable sulfide precursor concentration during the hydrothermal reaction utilizes the formation of porous Bi2O3–Bi2S3 sheets. Due to the presence of Bi2S3 crystallites and porous structure in the Bi2O3–Bi2S3 composites, the improved visible-light absorption ability and separation efficiency of photogenerated charge carriers are achieved. Furthermore, the as-synthesized Bi2O3–Bi2S3 composite sheets obtained from vulcanization with a 0.01M Na2S precursor display highly enhanced photocatalytic degradation toward methyl orange (MO) dyes compared with the pristine Bi2O3 and Bi2S3. The porous Bi2O3–Bi2S3 sheet system shows high surface active sites, fast transfer, high-efficiency separation of photoinduced charge carriers, and enhanced redox capacity concerning their constituent counterparts. This study affords a promising approach to constructing Bi2O3-based Z-scheme composites with a suitable microstructure and Bi2O3/Bi2S3 phase ratio for photoactive device applications.

Produced water is present in oil and natural gas reservoirs and is transported to the surface along with the oil. Total oil and grease content (TOG) is the main parameter evaluated in this waste disposal category. Today, the validation of methods in the laboratory is not done using petroleum. The objective of this work was to develop synthetic oily water standards that can be applied for internalization and validation in the laboratory. Oil weighing protocols, the influence of volatile compounds, and a procedure for preparing oily water with high reproducibility were studied. Synthetic oily water standards were prepared for TOG determination by gravimetric and infrared methods. Repeatability of 3.8 and 11% and accuracy of 85 and 105% were obtained using gravimetric and infrared methods. These results indicate that with the development of these standards, it is possible to validate methodologies for TOG determination using petroleum.

Non-alcoholic fatty liver disease (NAFLD) has become serious liver disease all over the world. At present, NAFLD caused by high calorie and fat diet is increasing. Calsyntenin-3 (Clstn3) is a transmembrane protein that has recently been found to participate in lipid energy metabolism. But whether Clstn3 affects NAFLD lipid metabolism has not been analyzed. We stimulate the mice primary hepatocytes (MPHs) with oleic acid and palmitic acid (OA&PA) to establish a cell model. Then, potential targets, including Clstn3 gene, were validated for improving lipid metabolism disorder in NAFLD model mice (HFD and db/db) by silencing and overexpressing hepatic Clstn3. Moreover, the effects of Clstn3 on lipid homeostasis were determined by functional determination, triglyceride (TG) levels, total cholesterol (TC) levels, ELISA, and qRT-PCR detection. Our results displayed that Clstn3 was decreased in the NAFLD mice model. Also, overexpression of Clstn3 improved lipid metabolism disorders, gluconeogenesis, and energy homeostasis and reduced liver injury, inflammation, and oxidative stress injury. However, opposite results were obtained in Clstn3-silencing mice, suggesting that the Clstn3 gene is closely related to lipid metabolism disorder in NAFLD. RNAseq expression demonstrated that Farnesoid X Receptor (FXR) expression was increased after overexpression of Clstn3. Clstn3 supplementation in FXRKO mice can improve the dysfunction caused by insufficient FXR, suggesting that Clstn3 can improve the NAFLD lipid metabolism disorder to some extent through FXR, which may provide a new method for the treatment of NAFLD.

Pterostilbene is a highly researched molecule due to its bioactivity. However, its hydrophobicity limits its application. For this reason, researchers have sought to encapsulate pterostilbene (namely, in oil-in-water emulsion) to increase its availability. Studies are lacking when it comes to the effects of pterostilbene and its concentration at the oil/water interface. This paper discusses the effects of oil types, storage temperature, and pterostilbene concentration on the stability of the emulsions, as well as the interactions between encapsulated pterostilbene and the oil and water phases. Results showed that pterostilbene is present at the oil/water interface, affecting the interfacial tension and consequently the droplet size. It was also shown that encapsulation efficiency is affected by the storage temperature and oil type. Finally, it was proven that, according to oil types and storage temperature, the stability of pterostilbene to light is affected.

The present study aims at producing transient liquid phase (TLP) bonded Al2219 joints with pure Cu (copper) as an interlayer. The TLP bonding is carried out at the bonding temperatures in the range of 480 to 520 °C while keeping the bonding pressure (2 MPa) and time (30 min.) constant. Reaction layers are formed at the Al-Cu interface with a significant increase in diffusion depth with the increase in the bonding temperature. The microstructural investigations are carried out using scanning electron microscopy and energy-dispersive spectroscopy. X-ray diffraction study confirms the formation of CuAl2, CuAl, and Cu9Al4 intermetallic compounds across the interface of the bonded specimens. An increase in microhardness is observed across the bonding zone with the increase in the bonding temperature, and a maximum hardness value of 723 Hv is obtained on the diffusion zone of the specimen bonded at 520 °C. Furthermore, the fractography study of the bonded specimens is carried out, and a maximum shear strength of 18.75 MPa is observed on the joints produced at 520 °C.

Due to their intrinsic stability and reduced toxicity, lead-free halide double perovskite semiconductors have become potential alternatives to lead-based perovskites. In the present study, we used density functional theory simulations to investigate the mechanical stability and band gap evolution of double perovskites Cs2AgBiX6 (X = Cl and Br) under an applied pressure. To investigate the pressure-dependent properties, the hydrostatic pressure induced was in the range of 0–100 GPa. The mechanical behaviors indicated that the materials under study are both ductile and mechanically stable and that the induced pressure enhances the ductility. As a result of the induced pressure, the covalent bonds transformed into metallic bonds with a reduction in bond lengths. Electronic properties, energy bands, and electronic density of states were obtained with the hybrid HSE06 functional, including spin–orbit coupling (HSE06 + SOC) calculations. The electronic structure study revealed that Cs2AgBiX6 samples behave as X−Γ indirect gap semiconductors, and the gap reduces with the applied pressure. The pressure-driven samples ultimately transform from the semiconductor to a metallic phase at the given pressure range. Also, the calculations demonstrated that the applied pressure and spin–orbit coupling of the states pushed VBM and CBM toward the Fermi level which caused the evolution of the band gap. The relationship between the structure and band gap demonstrates the potential for designing lead-free inorganic perovskites for optoelectronic applications, including solar cells as well as X-ray detectors.

Tamoxifen is the drug of choice as hormonal therapy for hormone receptor-positive breast cancers and can reduce the risk of breast cancer recurrence. However, oral tamoxifen has a low bioavailability due to liver and intestinal metabolic passes. To overcome this problem and utilize the potential of this drug to its maximum, inorganic nanoparticle carriers have been exploited and tested to increase its bioavailability. Biocompatibility and unique magnetic properties make iron oxide nanoparticles an excellent choice as a drug delivery system. In this study, we developed and tested a “green synthesis” approach to synthesize iron nanoparticles from green tea extract and coated them with agar for longer stability (AG-INPs). Later, these hybrid nanoparticles were conjugated with tamoxifen (TMX). By using this approach, we synthesized stable agar-coated tamoxifen-conjugated iron nanoparticles (TMX-AG-INPs) and characterized them with Fourier-transform infrared (FTIR) spectroscopy. The average particle size of AG-INPs was 26.8 nm, while the average particle size of tamoxifen-loaded iron nanoparticles, TMX-AG-INPs, was 32.1 nm, as measured by transmission and scanning electron microscopy. The entrapment efficiency of TMX-AG-INPs obtained by the drug release profile was 88%, with a drug loading capacity of 43.5%. TMX-AG-INPs were significantly (p < 0.001) efficient in killing breast cancer cells when tested in vitro on the established breast cancer cell line MCF-7 by cell viability assay, indicating their potential to control cell proliferation.

The ability of migratory birds to sense magnetic fields has been known for decades, although the understanding of the underlying mechanism is still elusive. Currently, the strongest magnetoreceptor candidate in birds is a protein called cryptochrome 4a. The cryptochrome 4a protein has changed through evolution, apparently endowing some birds with a more pronounced magnetic sensitivity than others. Using phylogenetic tools, we show that a specific tryptophan tetrad and a tyrosine residue predicted to be essential for cryptochrome activation are highly conserved in the avian clade. Through state-of-the-art molecular dynamics simulations and associated analyses, we also studied the role of these specific residues and the associated mutants on the overall dynamics of the protein. The analyses of the single residue mutations were used to judge how far a local change in the protein structure can impact specific dynamics of European robin cryptochrome 4a. We conclude that the replacements of each of the tryptophans one by one with a phenylalanine do not compromise the overall stability of the protein.

Heat treatment plays a significant role in determining the petrophysical properties of shale reservoirs; however, the existing studies on the evolution of pore structures are still insufficient. This study conducts a series of tests, including Rock–Eval, low-temperature nitrogen adsorption–desorption, nuclear magnetic resonance (NMR) T2, and T1–T2 tests on samples from Shahejie Formation, Dongying Sag, Bohai Bay Basin. The tests aim to determine the changes in the shale pore structures under increasing heat treatments (ranging from 110 to 500 °C) and identify the factors that control pore structures. The results show that the gradual decomposition of organic matter leads to an eventual decrease in the total organic carbon (TOC) content. The decrease in TOC is more prominent when the temperature exceeds 300 °C. For shales with lower TOC contents ( 2%), the BET SSA increases at temperatures above 200 °C. The similarity between the D1 values implies that the complexity and heterogeneity of shale pore surface only undergo minor changes during heat treatment. Porosity shows an increasing trend, and the higher the contents of clay minerals and organic matter in shales are, the greater the change in porosity is. The NMR T2 spectra suggest that micropores (1 μm) increase, corresponding to the increase in free shale oil. Moreover, shale pore structures are primarily controlled by clay minerals and organic matter contents during heat treatments, with higher contents resulting in better pore structures. Overall, this study contributes to detailing the shale pore structure characteristics during the in situ conversion process (ICP).

A new two-fold interpenetrated pillar-layered metal–organic framework (MOF) was designed and synthesized based on zirconium cations, an amine-functionalized ligand, and a linear exo-bidentate bis-pyridine ligand. The structure of the prepared framework was evaluated using various techniques, such as Fourier transform infrared (FTIR), 13C NMR, energy-dispersive X-ray (EDX), elemental mapping analysis, scanning electron microscopy (SEM), X-ray diffraction (XRD), thermogravimetric analysis/differential thermal analysis (TGA/DTA), and Brunauer–Emmett–Teller (BET). Then, catalytic application of the prepared zirconium-based MOF was successfully explored in the synthesis of novel 6H-chromeno[4,3-b]quinolin-6-ones 4(a–l) through a one-pot three-component condensation reaction of 4-hydroxycumarine, 1-naphthylamine, and aromatic aldehydes under solvent-free conditions at 110 °C. The pure products were obtained with high atom efficiency (AE) and short reaction times and characterized by FTIR, NMR, and mass spectrometry techniques.

Triple-negative breast cancer (TNBC) tends to behave more aggressively compared to other breast cancer subtypes due to the lack of receptors and its limited targeting therapy. In recent years, nanotechnology advancement has led to the development of various nanoparticle platforms for the targeted treatment of cancers. Especially, HSA-NPs have specific advantages such as biocompatibility, adjustable size during production, and relatively easy synthesis. In this study, HSA-NPs were encapsulated with docetaxel (DTX) and functionalized with polyethylene glycol (PEG), also becoming a targeting nanoplatform modified with durvalumab (DVL), and the whole nanostructure was well characterized. Subsequently, drug release studies and various in vitro cell culture studies such as determining the cytotoxicity and apoptotic levels of the nanoplatforms and PD-L1 using ELISA test were conducted on MDA-MB-468, MDA-MB-231, and MCF-7 cells. According to the results, HSA-DTX@PEG-DVL NPs showed better cytotoxicity compared to DTX in all the three cell lines. In addition, it was observed that the HSA-DTX@PEG-DVL NPs did not lead the cells to late apoptosis but were effective in the early apoptotic stage. Moreover, the ELISA data showed a significantly induced PD-L1 expression due to the presence of DVL in the nanostructure, which indicates that DVL antibodies successfully bind to the HSA-DTX@PEG-DVL nanostructure.

This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in −N═N– bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz2 complex exhibited the best activity among the studied materials, whereas the CrAz2 complex had the lowest. The compounds’ binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.

We modeled the uptake of water molecules into the nanopores of potassium-polyheptazineimide (K-PHI), a 2D covalent material that is one of the best water-splitting photocatalysts to date possessing experimentally reported strong water binding. In the current models, we find that first water molecules are bound with −94.5 kJ/mol, i.e., twice the cohesion energy of water and one of the highest adsorption enthalpies reported so far. This strong binding proceeds unexpectedly on a similar enthalpy level until the pore is filled, while the binding strength is passed through a conjugated water network. The tight binding is also expressed in calculated, strongly shortened O–O distances, which are on average about 5% shorter than in bulk water, which corresponds to a much higher water density, for a 2D structure above 1.1 g/ cm3. The H-bridges are strongly aligned in the direction perpendicular to the covalent planes, which could give reasons for the experimentally observed ultrahigh ion fluxes and conductivity of K-PHI membranes. Decomposition of the adsorption energy into components reveals an unexpectedly high charge transfer contribution, where the partly naked K+ ions play a key role. The latter fact not only offers a new structural lead motif for the design of more strongly, but reversibly binding adsorption materials involving metal ions on their surface but also puts cations as known cofactors in enzymes into a new light.

For environmental catalysis, a central topic is the design of high-performance catalysts and advanced mechanism studies. In the case of the removal of flue gas pollutants from coal-fired power plants, highly selective nanoreactors have been widely utilized together with plasma discharge characteristics, such as the catalytic oxidation of NO. Herein, a novel reactor with a three-dimensional hollow structure of TiO2 confining Co3O4 nanoclusters (Co3O4/TiO2-3DHS) has been developed for plasma-catalytic oxidation of NO, whose performance was compared with that of the commercial TiO2 confining Co3O4 cluster (Co3O4/TiO2). Specifically, Co3O4/TiO2-3DHS presented a higher efficiency (almost 100%) within lower peak–peak voltage (VP–P). More importantly, the NO oxidation efficiency was between 91.5 and 94.5% after a long time of testing, indicating that Co3O4/TiO2-3DHS exhibits more robust sulfur and water tolerance. Density functional theory calculations revealed that such impressive performance originates from the unique cluster-support effect, which changes the distribution of the active sites on the catalyst surface, resulting in the selective adsorption of flue gas. This investigation provides a new strategy for constructing a three-dimensional hollow nanoreactor for the plasma-catalytic process.

In this study, microwave-assisted Knoevenagel condensation was used to produce two novel series of derivatives (1–6) from benzylidenemalononitrile and ethyl 2-cyano-3-phenylacrylate. The synthesized compounds were characterized using Fourier transform infrared (FT-IR) and 1H NMR spectroscopies. The pharmacodynamics, toxicity profiles, and biological activities of the compounds were evaluated through an in silico study using prediction of activity spectra for substances (PASS) and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) studies. According to the PASS prediction results, compounds 1–6 showed greater antineoplastic potency for breast cancer than other types of cancer. Molecular docking was employed to investigate the binding mode and interaction sites of the derivatives (1–6) with three human cancer targets (HER2, EGFR, and human FPPS), and the protein–ligand interactions of these derivatives were compared to those reference standards Tyrphostin 1 (AG9) and Tyrphostin 23 (A23). Compound 3 showed a stronger effect on two cell lines (HER2 and FPPS) than the reference drugs. A 20 ns molecular dynamics (MD) simulation was also conducted to examine the ligand’s behavior at the active binding site of the modeled protein, utilizing the lowest docking energy obtained from the molecular docking study. Enthalpies (ΔH), Gibbs free energies (ΔG), entropies (ΔS), and frontier molecular orbital parameters (highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap, hardness, and softness) were calculated to confirm the thermodynamic stability of all derivatives. The consistent results obtained from the in silico studies suggest that compound 3 has potential as a new anticancer and antiparasitic drug. Further research is required to validate its efficacy.

Novel N-aryl-functionalized PNP ligands (1–4) bearing m-alkyloxy/-silyloxy substituents were prepared and evaluated for chromium-catalyzed ethylene oligomerization using MMAO-3A as an activator. The selected Cr/PNP system under optimized condition exhibited high 1-octene-selective (up to 70 wt %) ethylene tetramerization at a remarkable rate (over 3000 kg gCr–1 h–1). More importantly, the undesirable polyethylene selectivity was restricted to a minimum level of ∼1–2 wt % for pre-catalysts derived with ligands 1 and 2. Employing chlorobenzene as a reaction medium yielded best productivity in conjunction to the total α-olefin (1-C6 + 1-C8) selectivity (∼88 wt %). N-aryl PNP ligands (3 and 4) incorporating m-silyloxy substituents in the phenyl ring exhibited relatively poorer tetramerization performance while yielding higher PE fraction as compared to their m-alkyloxy derivatives. A detailed molecular structure of the best-performing pre-catalyst 1-Cr was established by single-crystal X-ray diffraction analysis. The stability of 1/Cr-based catalyst system was investigated for a reaction time of up to 2 h under optimized condition.

Coal seam gas pressure is an important index to evaluate the risk of coal outbursts. The accuracy of measurement is closely related to the quality of hole sealing, and reasonable grouting pressure is one of the key factors to determine the quality of hole sealing. To obtain a reasonable grouting pressure, a mathematical model for slurry flow was established based on the relationship between the seepage law of the slurry and the properties of the borehole surrounding a rock. According to the conditions of the working face 11111 of the coal seam Ji15–17 in Pingdingshan No. 13 Coal Mine, the reasonable grouting pressure in the process of hole sealing and pressure measurement were simulated by COMSOL multiphysics numerical simulation software. After comparing the pressure distribution and slurry diffusion characteristics in the borehole under different grouting pressures, it is concluded that the reasonable grouting pressure is 4 MPa. When 4 MPa grouting pressure to seal the hole is used during actual engineering verification, the measured gas pressure is 2.7 MPa, which is more accurate than the result obtained under conditions of sealing with normal pressure grouting.

This work utilizes the synergistic effect between three different functional phases of thermal insulation, i.e., hollow ceramic microspheres (HCMs), hollow silica microspheres (HSMs), and hydroxy silicone oil blowing agent, to prepare a flexible and efficient thermal insulation composite with low thermal conductivity and high structural strength. First, the effects of the three phases on the mechanical and thermomechanical properties of silicon rubber (SR) were analyzed using a scanning electron microscope (SEM), a thermogravimetric (TG) analyzer, a thermal conductivity meter, and a universal testing machine, respectively. Then, the thermal insulation mechanism of multiphase thermal insulation composite materials was analyzed. The results show that the thermal stability and mechanical performance of composites were significantly enhanced, particularly for sample 18H, whose Tmax and char yield reached 621.3 °C and 77.5%, respectively, representing a respective increase of 12.1 and 35.3% compared to those of pure SR. After heat treatment at 1000 °C, the linear shrinkage of the sample diameter was about 9.4%, while the thermal conductivity was as low as 0.064 W/(m·K), which was 53.2% lower than that of the pure matrix SR. We believe that this work can serve as a reference for the preparation of heat insulation and protection materials with low thermal conductivity and high structural strength.