Journal of the Iranian Chemical Society最新文献

In this work, it is designed and synthesized therapeutically active anti-urease agents based on 3-bromosulfanilamide-based acyl thioureas (4a-j) through reaction of brominated sulfanilamide with aromatic acids via isothiocyanate formation and characterized by using FT-IR, 1HNMR, ¹³C NMR and MS analysis. The freshly prepared compounds were screened for in vitro urease inhibition assay. The derivative 4a with an un-substituted phenyl group showed IC₅₀ value of 17.02 ± 0.011 against urease as compared to the standard thiourea (IC₅₀ = 21 ± 0.12 µM). Structure activity relationship (SAR) revealed that the electronic and positional effects of substituents on phenyl ring play important role for the inhibition of clinically important enzymes. Additionally, in silico investigation was carried out which demonstrated that the compounds have exhibited polar and nonpolar interaction with the crucial residues in the binding site of urease. The in vitro and in silico studies are in agreement as per kinetics and docking results indicating that the synthesized 3-bromosulfanilamide-based acyl thiourea derivatives may serve as potential hits for the discovery of new urease inhibitors.

Numerous chemical and physical features of porous materials depend on the presence of metal ions in their structure. Metalated organic covalent frameworks (MCOFs), which are formed by combining organic covalent frameworks (COFs) with metal ions, integrate high-stability covalent bonds with flexible coordinate bonds and thus have the common characteristics of COFs and metal species such as extraordinary chemical stability, regular structure, and flexibility in design, high mechanical strength, low density, and permanent porosity. These characteristics have caused MCOFs to be used in various fields such as energy storage, measurement and analysis, biomedical applications, catalysis, molecular adsorption, and separation. Our review attempts to provide an overview of the recent research progress on the applications of MCOFs for the adsorption and separation of different pollutants. Strategies used for MCOF-based adsorption and separation applications, as well as existing challenges and future directions for research in this area, are summarized.

Adatoms on metallic surfaces appear to be inexpensive reversible surface alloys. Platinum nanostructured electrode (PtNPs) opens up new avenues in electrochemistry. The prepared platinum nanostructured on a tantalum substrate using a square wave potential regime was permitted to maintain an open circuit via a 1 × 10^–3 M solution that included an ion of one element Sb, Sn, As, or Pb. As a result, the closeness of the permanently adsorbed adatoms on the previously described Pt-nanostructured electrodes was proved by energy-dispersive X-ray spectroscopy, cyclic voltammetry and scanning electron microscopy. The electrocatalytic properties of prepared adatoms on new platinum nanostructures deposited on tantalum supporting structures were tested by the examination of electrooxidation of formic acid and methanol in 0.5 M H₂SO₄. The results of the previously mentioned tools showed the electrocatalytic characteristics of the nanoparticles ready exterior were improved by the adatoms of the four systems with varying levels of progress. The optimum conditions were set at 100 Hz frequency,  − 0.4 V, and 0.0 V below the square wave limits in addition, above at amplitude 0.4 V, to prepare nanostructured platinum deposits. The current peak (I_p) and the current of chronoamperometric (I_CA) of HCOOH solution oxidation on Pt-nanostructured Sn_ad (47 mAcm⁻², 130 µAcm⁻²) have higher values than As_ad (20 mAcm⁻², 55 µAcm⁻²), Sb_ad (34 mAcm⁻², 100 µAcm⁻²) and Pb_ad (24 mAcm⁻², 30µAcm⁻²)-Pt electrode.

The study utilizes the colorimetric method (involving 1,5-diphenylcarbazide and potassium thiocyanate as complexing agents), computer vision, and machine learning (ML) regression algorithms to determine the content of Cr (VI) and Fe (III) in water samples. To process digital images of water samples, the integration technique utilized a flatbed scanner known as the CanoScan LiDE 100, operating as a digital image capture device, and its performance was compared to that of conventional instruments. The study reveals that PolyReg and SVR-Poly are the most reliable ML regression algorithms for processing color space data (G and B of RGB, c* of CIELch, and b* of CIELab) of digital images of water samples that contain Cr (VI) and Fe (III). The mean absolute percentage error (MAPE) of the ML regression algorithms PolyReg and SVR-Poly for determining the content of Cr (VI) and Fe (III) is < 10% (with 8.48% error for Cr (VI) determination using PolyReg G of RGB and 6.78% error for Fe (III) determination using PolyReg B of RGB) in the estimation algorithm model. The Mean Absolute Percentage Error (MAPE) indicates that the prediction method is highly accurate. The Limit of Detection (LOD) value of the flatbed scanner colorimetric method integrated with PolyReg G of Red–Green–Blue (RGB) for Chromium (VI) and Blue of RGB for Iron (III) is approximately 0.02 mg/L. The Limit of Detection (LOD) for Chromium (VI) and Iron (III) is 0.0209 mg/L and 0.0257 mg/L, respectively. The limit of detection (LOD) values from this technique are superior to those obtained from certain UV–vis spectrometric and colorimetric methods. The low LOD values demonstrate that this technique is suitable for estimating the concentration of Cr (VI) and Fe (III) in water samples for quality assessment purposes, as these values are below the maximum concentration levels established by various regulations, including US-EPA, ASEAN, and EECCA.

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The magnetic biocompatible Fe₃O₄@Agar-Ag catalyst was designed and prepared based on a natural macromolecule (agar) through a convenient method using inexpensive, nontoxic, and easily available substances. Following synthesis, the catalyst underwent characterization using various techniques such as FT-IR, XRD, FE-SEM, EDX, VSM, TGA, and ICP. Subsequently, its efficacy was evaluated in treating breast cancer, in vitro. The results demonstrated the catalyst's effectiveness in reducing the proliferation of MCF-7 cells, suggesting its potential as an anticancer agent. Furthermore, our findings highlighted the biocompatibility of the synthesized nanoparticle and its lower toxicity toward normal cells.

A highly selective biosensor for glycine betaine (GB) based on the curcumin derivative (1BHD) is described, which displays a significant visual change and a lower detection limit (76 nM). The GB sensor displays a 1:1 binding ratio and a binding constant of 9.042 × 10⁷ M⁻¹. The binding mechanism of 1BHD for glycine betaine was confirmed by ¹H NMR titration, mass spectrometry, and DFT calculation. The fluorescence intensity of 1BHD was selectively quenched by GB, and an obvious color change from yellow to orange was observed by the naked eye. The above results have been utilized to detect GB sensitively in blood and urine samples.

Graphical Abstract

This research aimed to establish the quantification profiling of monosaccharides, sugar acids, stable carbon isotopes, and volatile organic compounds in stingless bee honey produced by Heterotrigona itama (H. itama) bee species employed with geographical discrimination study using chemometrics. In the present study, glucose (730.46–1948.99 µM) was detected in all honey samples; however, mannose (113.78 µM) and fucose (26.38 µM) were detected in only one sample (B2). On the other hand, glucuronic acid, galacturonic acid, ribose, rhamnose, galactose, xylose, and arabinose were absent in all the samples. δ¹³C values demonstrated that nectar composition in samples of this study originated from C-3 plants and no possible adulteration was deduced. Besides, a wide range of fifty-three volatile organic compounds (VOCs) was detected across the samples. The partial least square–discriminant analysis (PLS-DA) model illustrated an excellent geographical discrimination pattern of samples based on the studied variables. The PLS-DA model was validated using 10-fold cross-validation (R² = 0.84, Q²= 0.95, and accuracy = 0.93) and permutation test (p = 0.008). Variable importance of projection (VIP) exemplified thirteen VOCs (VIP > 1.4, p < 0.01) significant in the discrimination pattern and can be used as potent chemical markers. However, monosaccharides, sugar acids, and carbon isotopes were insignificant (VIP < 1.4, p < 0.01) in discriminating the stingless bee honey according to their geographical origins.

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.