Chemical Data Collections最新文献

Different methods and medication protocols were used to treat various cancer types, as organic molecules were used mainly as anticancer therapies. Due to their remarkable results as anticancer drugs, promising metal-based compounds were used instead of organic molecules as anticancer drugs. This study used computational methods DFT, molecular docking, and molecular dynamics simulation to analyze the stability of interactions between Au(III) porphyrin complexes and the target protein of MCF-7 human breast cancer cells. The results show that Au(III) porphyrin complexes have better affinity to the three receptors 2JFR, 3HB5, and 4YTO than the protein 3ERT. The gold atom (Au) hydrophobic interaction increased their binding affinity to the receptor. Therefore, the results have provided helpful information on the Au(III) porphyrin complexes as a potent inhibitor against breast cancer.

A new series of tetrazole fused imidazopyridine derivatives (12a-j) were synthesized and evaluated for their cytotoxic activity against three human cancer cell lines (MCF7, A549, MDA MB-231). All these synthesized compounds were confirmed by ¹H NMR, ¹³CNMR and mass spectral analysis. Among them, compounds 12b, 12c, 12d, 12h, 12i and 12j showed more potent activity than the positive control doxorubicin.

Speed of ultrasound (U), density (ρ) of pure and binary mixtures of furfuryl alcohol with three ketones, viz., acetophenone, cyclopentanone and cyclohexanone have been measured at temperatures 303.15 K - 318.15 K (∆T = 5 K), at atmospheric pressure. Excess/deviation parameters namely, excess intermolecular free length ($L_f^E$), excess volume per mole ($V_m^E$) and deviation in isentropic compressibility (∆κ_s) have been determined from the experimental data. Redlich-Kister polynomial equation has been considered for the fitting parameters of excess functions and the standard deviation is estimated. The results of excess properties are supported by partial volume per mole studies. To endorse the thermodynamic results, Prigogine–Flory–Patterson theory has been applied for excess molar volumes.

A computational analysis combining 3D-QSAR modeling, molecular docking, and pharmacokinetic properties (ADMET), led to the discovery of novel ligands with potent inhibitory effects on various 2-aryl quinoxaline derivatives. PLS and comparative molecular similarity index analysis (CoMSIA), which showed good correlative and predictive abilities (r² = 0.904, q² = 0.708, and SEE = 0.064), were used to create the best 3D-QSAR model. Steric, electrostatic, hydrophobic fields and hydrogen bond acceptors have a substantial impact on the change in biological activity with four main components. A number of new compounds were developed and subjected to in-silico drug similarity, ADMET and molecular docking studies based on these respectable results.

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.