Chemical Data Collections最新文献

We synthesized fourteen benzimidazole-containing sulfonamide analogs (1–14), characterized them using methods including NMR and HR-EIMS. The synthesized analogs were then tested against the enzymes α-glucosidase and α-amylase showing IC50 values ranging from 9.20 ± 0.10 to 38.30 ± 0.40 μM (for α-glucosidase) and 5.20 ± 0.30 to 18.20 ± 0.30 μM (for α-amylase), all analogues show good inhibitory capability when compared to the reference medication acarbose (IC₅₀ = 38.45 ± 0.80 & 11.12 ± 0.15 μM, respectively). The strongest inhibitor among the series for α-amylase analogues was 3 (IC₅₀ = 5.20±0.30 μM), whereas the strongest inhibitor in the series for α-glucosidase was analog 6 (IC₅₀ = 9.20 0.10 μM). All other analogs showed excellent potency against the α-glucosidase enzyme while in case of α-amylase analogs showed excellent to moderate potency. The structure-activity relationship was established for determining the increase/decrease in potency due to quantity, type, position, and electron-donating/withdrawing effects of the substituent/s on the phenyl ring. To demonstrate the binding interaction of the most potent analogues with the enzyme's active sites, a molecular docking research was performed.

Ethyl 4‑hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C₁₄H₁₅NO₅ (1) was synthesized via multicomponent reaction (MCR) of sodium diethyl oxalacetate, methylamine, and 4-hydroxybenzaldehyde. The structure of 1 was elucidated by using FT-IR, NMR and GCMS. These results were further confirmed by means of single crystal X-ray crystallography. The results showed that 1 was crystallized in orthorhombic space group Pca2₁ where a = 17.102(4), b = 9.923(2), c = 16.037(4), Å. The quantification of intermolecular interactions in the crystal structure was obtained by Hirshfeld surface analysis and showed that the H···H contacts were the most dominant interactions.

A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1H-imidazole derivatives 3(a-m) were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, ¹H NMR, ¹³C NMR and Mass spectral data. Evaluated their invitro anticancer activity against human cervical cancer HeLa cell line by MTT assay using Cisplatin as standard reference drug. Compounds 3e (R₃ = 4-cyanophenoxy), 3c (R₃ = 2-nitrophenoxy) and 3 g (R₂ = 4-nitrophenoxy & R₃ = methoxy) exhibited outstanding activity against the HeLa cell line with IC₅₀ value of 2.7 ± 0.4351 μM, 4.824 ± 0.8869 μM and 6.877 ± 0.6042 μM respectively, compared to Cisplatin IC₅₀ value of 7.06 ± 0.36 μM. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand Erlotinib.

Copper oxide nanoparticles (CuONPs) were synthesized through the precipitation method, while nickel ferrite nanoparticles (NiFe₂O₄NPs) were prepared using the co-precipitation method involving mixtures of NiCl2 and FeCl3. Additionally, nanocomposites of (NiFe2O4/CuO) with crystalline phases were obtained using the ceramic method. Various characterization techniques including XRD, EDS, SEM, FE-SEM, and VSM were employed to analyze and examine the properties of the powders. XRD was utilized to assess the purity of the phases, investigate the structural formation, and determine the sizes of the crystallites for all the particles. The XRD analysis provided insights into the crystal structures of the materials under investigation. It revealed that CuO exhibited a monoclinic structure, while nickel ferrite and the nanocomposites displayed a cubic spinel structure. A (NiFe₂O₄/CuO) nanocomposite was created using ceramic techniques and sintered at 600 °C. FE-SEM analysis showed round particles and clear grain boundaries. The preparation process involved various factors influencing particle growth rate and final microstructure. EDS pattern confirmed absence of impurities; surface layers displayed significant Ni, Fe, Cu, and O components. Magnetic measurements using VSM confirmed the ferromagnetic nature of both NiFe₂O₄ and NiFe2O₄/CuO. The study further investigated the impact of CuO nanoparticles and their concentration on the structure and magnetic properties of the resulting nanocomposites.

Abstract

Salicylic acid removal by clay was investigated. Isotherms and adsorption kinetics have been optimized to calculate retentions. Experiments for determining the adsorption isotherms were reviewed, including the effect of pH variation and initial salicylic acid concentration.

The results were modeled using the artificial neural network (ANN) and the pseudo-first and second order. We used MATLAB software to determine the test, validation, and overall regression value.

The experimental results of the global reaction have non-significant regression coefficients which are adjustable to the pseudo-second order. One of the crucial tasks in the creation of the AAN model is optimizing each of these variables. Salicylic acid adsorption tests at different initial concentrations on natural and treated clay were carried out for 60 min. Mean square error (MSE) data were utilized to determine the ideal number of neurons in the current study, which optimized the hidden layer's number of neurons to 15 for each layer. The ANN model optimized above matches salicylic acid adsorption on Clay better than the Pseudo Second-order, as seen by all the regression values being near to 1.

Researchers have focused their attention on the thermodynamical investigation of biodiesel or its blends with diesel or alkanols. Such blends are considered as alternative fuel in automobile industries. This work is a systematic computation of excess molar volumes, $V_{123}^E$, excess isentropic compressibilities, ${\left({\kappa }_S^E\right)}_{123}$ and excess speeds of sound, $u_{123}^E$ (using measured densities and speeds of sound) of ternary methyl laurate (1) + ethyl laurate (2) + 1-propanol or 2-propanol (3) blends at temperatures ranging from 288.15 to 313.15 K in a step of 5 K. The interpretation of $V_{123}^E$, ${\left({\kappa }_S^E\right)}_{123}$ and $u_{123}^E$of present blends suggest that there is strong interactions/effective packing among the components of ternary methyl laurate + ethyl laurate + 2-propanol blend in comparison to methyl laurate + ethyl laurate + 1-propanol. Further, it has been observed that enhancement in temperature leads in decrease in strength of interactions among the molecules in mixed state.

A new library of amide derivatives of oxazole-pyrimidine-1,3,4-thiadiazoles (11a-j) was conceived and developed, with their chemical structures validated by ¹HNMR, ¹³CNMR, and mass spectral analysis. Additionally, all compounds were tested for preliminary anticancer activity against four human cancer cell lines: prostate cancer (PC3&DU-145), lung cancer (A549) and breast cancer (MCF-7) using the MTT assay, with the well-known anticancer medication etoposide serving as the reference agent. The majority of the compounds demonstrated superior to moderate anticancer effects when compared to the reference medication. Compounds 11a, 11b, 11c, 11d, and 11e performed particularly well. Compound 11a, in particular, had better activity. In addition, molecular docking studies were conducted for all synthesized compounds (11a-j) against the cancer target proteins EGFR kinase (PDB ID: 4HJO) and HER2 (PDB ID: 3PP0) and results indicated that 11a and 11b have strong binding interactions with the receptor.

We have synthesized fourteen bis-indole-sulphonohydrazide hybrid analogues (1–14) from simple indole and benzoate as a starting material. All analogues were characterized through different spectroscopic techniques (¹H, ¹³C NMR, HREI-MS) and tested against acetylcholinesterase and butyrylcholinesterase enzymes. All analogues were found active and showed IC₅₀ values ranging from 0.60 ± 0.20 to 12.50 ± 0.30 µM (AChE) and 2.20 ± 0.10 to 19.60 ± 0.30 µM (BuChE) as compared to standard drug donepezil (IC₅₀ = 2.16 ± 0.12 and 4.5 ± 0.11 µM, respectively). Among the series, analogues 8 and 9 showed outstanding acetylcholinesterase and butyrylcholinesterase inhibitory potentials. Structure activity relationship was established which mainly depend upon the nature, position, number and electron donating/withdrawing effects of the substituent/s on phenyl ring. The binding modes of interactions between the active site of potent analogues and amino acid were determined through molecular docking studies. The compounds were synthesized by simple modes of synthesis like carboxylate, hydrazide and finally sulfonamide formation.

In this study, we present a simple , environmentally benign and highly efficient protocol for the synthesis of highly functionalized tri-substituted imidazole derivatives. The synthesis involves the reaction of one molecule of benzil, one molecule of various substituted aromatic aldehydes and three molecules of ammonium acetate, taking place at 110 ^oC under solvent free condition. The reaction is facilitated by TiO₂-rGO nanocomposite as a dynamic nano-catalyst. The appealing characteristics of this protocol are easy workup procedure, equable reaction conditions, solvent free, reusability of the catalyst and developed synthesis which avoid purification processes like chromatography.

Silver-doped nickel ferrite nanoparticles were green symphonized via the combustion-assisted method using Cocos nucifera milk extract as a fuel with the chemical formula Ag_xNi_1-xFe₂O₄, where x = 0.0, 0.2, 0.4, and 0.6, and named as NF, ANF-1, ANF-2, and ANF-3 NPs, respectively. The symphonized nanoparticles were characterised by XRD, FT-IR, SEM with EDS, TEM, PL, and UV–visible spectroscopy. XRD patterns reveal the spinel cubic structure, average crystalline sizes of 24, 27, 35, and 37 nm of NPs, and lattice parameters that increase with an increase in silver dopant. The vibrational stretching frequency of the metal-oxygen bond was observed in the tetrahedral and octahedral lattice, which was confirmed by FT-IR spectra. SEM and HRTEM reveal the nanoflakes-like structure with agglomeration, and EDS validates the elemental composition. The bandgap was determined by UV-visible spectroscopy, which decreases with an increase in the doping of silver. The luminescence spectra show a decrease in peak intensity as the silver dopant is increased. The photocatalytic performance of symphonized nanoparticles was examined against methylene blue dye under visible light illumination. Antibacterial activity of NF and ANF-2 nanoparticles was tested using gram positive Enterococcus faecalis and gram-negative Escherichia coli and X. campestris bacterial strains, where silver-doped nickel ferrite showed superior antibacterial performance compared to nickel ferrite.