Journal of the Iranian Chemical Society最新文献

In the present study, some hybrid compounds containing 1,2,3-triazole and naphthalene subunits 16(a–g) and 17(a–f) were synthesized and characterized by ¹H, ¹³C-NMR, FT-IR, and HR-MS analyses. The in vitro inhibitor activities on the xanthine oxidase (XO) enzyme of all the target compounds were investigated and compared with allopurinol, which is one of the most common gout drugs and inhibits the XO. The activity results show that all the target compounds have potential XO inhibitor activities. The compounds showed IC₅₀ values in the range of 0.825–2.254 μM on the XO. IC₅₀ value of allopurinol on the XO was determined to be 1.475 μM. 16e and 17e compounds among them exhibited the best inhibitions compared to other compounds and allopurinol. Additionally, molecular docking studies were carried out on the 3D crystallographic structure of the XO to investigate possible interactions with the active site of the XO of all compounds. According to the docking results, all the target compounds showed that the best binding energies vary in the between − 9.71 kcal.mol⁻¹ and − 11.43 kcal.mol⁻¹. Finally, in silico ADME and toxicity properties of the compounds were investigated using the Swiss ADME, ProTox-II, and Osiris Property Explorer websites and it has been predicted that the target compounds have low toxicity profiles. Consequently, the compounds can be considered new promising inhibitors for the XO.

The semiconducting properties of Mn₃O₄ thin films were assessed for the heterogeneous photocatalytic oxidation of Rhodamine B (Rh B). The films were grown on Al-substrate using a spray coating, and their physical and photoelectrochemical characteristics were studied. X-ray diffraction analysis showed a well-crystallized structure of the spinel Mn₃O₄. The atomic force microscopy revealed dense and irregular grains with a mean size of ~ 50 nm and a thickness of ~ 1 µm. The direct optical transition at 2.19 eV, in agreement with the brown color, is assigned to d–d transitions within the incomplete Mn-3d shell, which enables efficient photocatalytic conversion of the solar radiation. The photoelectrochemical measurements demonstrated p-type comportment, evidenced by a negative slope in the [capacitance⁻²–potential: C⁻²–E] graph with a flat band potential of + 0.35 V_SCE and a hole density of 6.5 × 10¹⁸ cm⁻³. The electrochemical impedance spectroscopy (EIS) plot showed a semicircle due to a capacitive comportment of the bulk spinel (R_b = 70 kΩ cm²). The center positioned below the abscissa axis (− 23°) with a constant phase element (CPE). The conduction band (− 1.64 V_SCE) is more cathodic than the ({text{O}}_{{2}} /{text{O}}_{{2}}^{ bullet - }) level, thus catalyzing the photocatalytic process by ({text{O}}_{{2}}^{ bullet - }) radicals. Under sunlight, 50% reduction of the Rh B concentration (10 ppm) was achieved within 1 h, the color removal, followed by spectrophotometry obeys a pseudo-first-order kinetic model with a rate constant of 9.9 × 10^–3 min⁻¹ (t_1/2 = 70 min).

Copper oxide nanoparticles calcined at temperatures varying from 500 to 900 °C were prepared through non-aqueous sol–gel route by using 2-ethyl hexanol as a modifying agent. Phase composition, presence of functional groups, thermal behavior, surface morphology and elemental composition of the prepared samples were identified by XRD, IR, TGA, FESEM and EDX. The results revealed the formation of single phase, i.e., monoclinic tenorite copper oxide with its entire transformation after calcination at 500 °C. Polyhedron shape nanoparticles of size below 100 nm were formed with a significant increase in the particle size and agglomeration due to nucleation growth of nanoparticles with the rise in calcination temperature. The synthesized samples showed a direct band gap of 4.08–4.14 eV. The study revealed that following the non-aqueous sol–gel process with 2-ethyl hexanol as a modifying agent inhibited agglomeration resulting in the formation of well-dispersed nanoparticles.

Current antidiabetic medications have a plethora of harmful side effects, and most of the drugs do not contain 1,3,4-oxadiazole moiety. Therefore, research into the development of novel drugs which contain 1,3,4-oxadiazole moiety with fewer side effects is necessary. Novel fluorine-incorporated 1,3,4-oxadiazole derivatives (1c–1n) were synthesized, characterized, and evaluated for α-amylase and α-glucosidase enzyme inhibitor activity. An in vivo Drosophila melanogaster model and an in vitro system were used to investigate its antidiabetic properties, further, which were characterized by ¹HNMR, MASS, and FT-IR. Spectroscopic techniques and DFT are used to calculate more geometrically optimized molecule structures using the B3LYP technique. The compounds were tested against the α-glucosidase and α-amylase enzymes. Among different compounds tested, compounds 1i (IC₅₀ = 54.83 µg/ml), 1k (IC₅₀ = 64.95 µg/ml), 1m (IC₅₀ = 64.78 µg/ml), and 1n (IC₅₀ = 66.30 µg/ml) showed significant α-amylase inhibitor efficacy compared to the acarbose (IC₅₀ = 35.17 µg/ml); compounds 1m (IC₅₀ = 74.64 µg/ml) and 1i (IC₅₀ = 60.35 µg/ml) exhibited significant α-glucosidase inhibitory action compared to acarbose (IC₅₀ = 46.06 µg/ml). The docking study exhibited that compound 1i creates six hydrogen bonds and compound 1m forms three hydrogen bonding contacts at the active site of the enzyme (PDBID:4w93). The obtained results are demonstrated that compounds 1i, 1m, 1n, and 1k had greater antidiabetic activities and can be further taken into consideration for antidiabetic therapeutic interventions.

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Dye sensitized solar cell has been shown to be a promising technology for energy conversion. It presented in composition a scaffold material, an electrolyte, a counter electrode and a photosensiting molecule. Due to the costs of the most applied ruthenium-organic material, new compounds are synthesized with the aim of reducing costs. This work describes the synthesis and application of (E)-4-(4-hydroxy-3-methoxyphenyl) but-3-en-2-one (1), a monocarbonyl analog of curcumin, as a photosensiting material in a photovoltaic system. Devices were prepared using TiO₂ as scaffold material sensitized with compound 1, graphene as a counter electrode, and I⁻/I₃⁻ as an electrolyte. The results showed the possibility of using new organic materials, providing an efficient device in energy conversion, with parameters of J_sc = 0.31 mA cm⁻²; V_oc = 0.54 V, FF = 0.47, PCE = 0.07% and (tau_{n}) = 0.637 s.

In the present study, we report fabrication of La@Co₃O₄ and La@CdO with rGO as new materials for NO₂ sensing at a temperature range of 30–90 °C. The nanocomposites were characterized using various characterization tools like FTIR, Powder XRD and SEM to determine the composition and morphology of the nanocomposite sensors. The sensing properties such as sensor response, response time and recovery time were measured. The obtained results exhibited that rGO/La@Co₃O₄ showed a response of 2.9 while rGO /La@CdO is 2.4 at 50 °C. The sensor exhibited high selectivity to NO₂, which is explained by a higher affinity for NO₂ compared to other environmental pollutant gases like Cl₂, NO, H₂O and CO. The sensing mechanism was explained by the synergistic effect of reduced graphene with La@Co₃O₄ and La@CdO.

The degradation temperature in high-energy materials is vital, and by predicting, it is possible to prevent the dangers of the degradation of high-energy materials and increase their safety. In this study, the degradation temperature of 63 energetic ionic liquids was investigated based on imidazole cation, and a mathematical model was presented to predict the degradation temperature of this class of materials. In this model, 20% of the data were randomly used as test data, and the rest were used as training sets. Correlation prediction (R²) in training and test data was 0.946 and 0.909, respectively. Also, in the internal leave-many-out cross-validation method, the average correlation is 0.953. The average absolute deviation and the root mean square deviation were calculated for both training and test groups. The results showed that the presented model for predicting the degradation temperature in energetic ionic liquids is highly accurate.

In the current research work, we investigated the growth of the new potassium arsenate tellurate material formulated as K₂(HAsO₄).Te(OH)₆ (KAsTe) through the use of the slow preparation method. The (KAsTe) compound crystallized in the monoclinic system with centrosymmetric space group  P2₁/c. Within this structure, two types of polyhedra (Te-O₆ and HAsO₄) were observed in the presence of K⁺ cations. The stability and the cohesion of the crystal structure were ensured by the linkage of different polyhedra via O‒H…O hydrogen bonds. To locate the closest contacts within this crystal structure, Hirshfeld surface analysis was performed. In fact, according to the fingerprint plots, we inferred that the hydrogen bonds constitute the dominant interactions present within this structure. The vibrational spectroscopy study at room temperature unveiled the occurrence and the independence of the ionic groups and provided detailed data on hydrogen bonds present in the crystal lattice. Thermal analyses (DSC, DTA, TG and MS) proved the presence of three phase transitions at 445, 514 and 555 K and indicated that no mass loss was recorded before 460 K. Furthermore, the σ_dc variation performed on (KAsTe) material suggested an important level of conductivity at high temperature, associated with the motion of H⁺ proton. This behavior goes in good agreement with the presence of the super‒ionic protonic phase transition at 445 K.

The present work details the synthesis of several intriguing nitrogenous heterocycles utilizing a cyano-N-aryl-acetamide-reagent, notably chlorinated thiazolidine, thiophene and 2-iminochromene derivatives. Thus, the precursor 2-cyano-N-(2,4-dichlorophenyl) acetamide 1 underwent the reaction with phenyl isothiocyanate in DMF/KOH to afford the intermediate salt 3, which reacted in situ with several α-halogenated reagents 4a-c like ethylchloroacetate,α-bromoethylpropionate and α-bromo ethyl butaneoate and afforded the corresponding 4-thiazolidinnone derivatives (6a–c, yield%; 67–85), thiophene derivatives (11;yield 80%) and (15, yield 77%) obtained from the reaction of 3 with α- chloroacetyl acetone 9 and ethyl 2-chloro-3-oxobutanoate 12.Novel series of different 4-thiazolidinones(16a–e; yield%; 65–84) were obtained via condensation of 6a with different aldehydes. Finally, the reaction of compound 1 with different bifunctional reagents, such as salicylaldehyde derivatives and 2-hydroxynaphthaldehyde, in ethanol furnished the iminochromenes (17a,b; yield %77,80) and (18; yield 85%). In addition, molecular docking studies of the prepared molecules were carried out against papain-like protease (PLpro) to identify novel promising inhibitors of Coronavirus Disease COVID-19. The binding affinity of the best docked compounds 16c and 16a toward the target enzyme was − 9.6 and − 8.9 kcal/mole, respectively. In silico-docking-Studies indicate, that compounds 16c and 16a have the potential as antiviral against COVID-19.

Graphical abstract

An alloy of Ni-Hg-Fe was synthesized on a graphite electrode using direct current electrodeposition to facilitate the hydrogen evolution reaction under alkaline circumstances. The alloy’s performance showcased outstanding catalytic properties, as demonstrated by the value of overpotential (324 mV at 10 mAcm⁻²), an exchange current density of 1.11 × 10^–1 mAcm⁻², and an activation energy of 4.419 J/mol. A comparison between Ni-Hg-Fe and Ni-Hg alloys revealed that the inclusion of iron notably improved catalytic efficacy, as evidenced by the turnover frequency (Ni-Hg-Fe: 0.8487 H₂ s⁻¹, Ni-Hg: 0.2408 H₂ s⁻¹), decreased charge transfer resistance (Ni-Hg-Fe: 49.96Ω, Ni-Hg: ~ 115Ω), and higher double-layer capacitance (Ni-Hg-Fe: 1.4 mF cm²⁻, Ni-Hg: 0.50 mFcm⁻²). The alloy’s effectiveness is ascribed to the synergistic effect of nickel and iron, as well as the enhanced surface area resulting from iron doping. X-ray diffraction was used to analyze the surface, along with the use of Energy-dispersive X-ray spectroscopy and scanning electron microscopy for surface characterization.