Chemical Data Collections最新文献

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.

The new experimental values of density (ρ) for 1,2-ethylenediamine (EDA), 1, 4-butanediol (BDO), and their binary mixtures were reported in the whole mole fraction of 1,2-ethylenediamine at 0.1 MPa pressure and a temperature from 293.15 K to 313.15 K. Using experimental results, molar volume $\left(V_m\right)$, excess molar volume $\left(V_m^E\right)$ was calculated. The observed $V_m^E$ values were interrelated to Redlich-Kister (R-K) polynomial equation. Further, utilizing Prigogine-Flory-Patterson theory, the $V_m^E$ was theoretically analyzed. Furthermore, apparent molar volumes $\left(V_{m,\varphi ,1}\right)$ and $\left(V_{m,\varphi ,2}\right)$, partial molar volumes $\left({\overline{V}}_{m,1}and{\overline{V}}_{m,2}\right)$, and excess partial molar volumes $\left({\overline{V}}_{m,1}^E,and{\overline{V}}_{m,2}^E\right)$ over the whole mole fraction range, also, partial molar volumes $\left({\overline{V}}_{m,1}^o,and{\overline{V}}_{m,2}^o\right)$ and excess partial molar volumes $\left({\overline{V}}_{m,1}^{oE},and{\overline{V}}_{m,2}^{oE}\right)$ of the 1,2-ethylenediamine and 1,4-butanediol at infinite dilution were computed. Based on the results, the hydrogen-bonding were determined. Additionally, using ¹H-NMR the creation of new H-bonding interaction between EDA and BDO molecules was confirmed.

Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).

Vapor-liquid equilibrium data for pure species 1‑methoxy-2-propanol, 1‑methoxy-2-propyl acetate, toluene and binary mixtures with toluene was generated using a modified ebulliometer at six different pressures in the range of (100.82 to 60.08) kPa. The parameters of Antoine equation were obtained by regression based on the experimentally determined boiling points of pure species at different pressures. The binary VLE data for the two binary pairs was modeled using Margules 3-suffix, Wilson, NRTL, UNIQUAC and UNIFAC models. NRTL model gave better fit with the experimental data as compared to other models. Toluene – 1‑methoxy-2-propanol system exhibits an azeotrope.

In this study, we investigated 30 derivatives of naphthoquinone using 3D-QSAR, drug-likeness, ADMET, molecular docking, and dynamics techniques in silico. The objective is carried out to elaborate the robust 3D-QSAR models using the CoMFA to discover new antibacterial agents against Escherichia coli. High predictive power has been demonstrated by the QSAR models based on their evaluations (Q² = 0.613, R² = 0.902, SEE = 0.063). Using the QSAR model predictions, new four molecular structures are designed. As a next step, we examined the four compounds' drug-likeness and ADMET predictions. Two compounds have excellent ADMET predictions and drug-likeness. Molecular docking was used to examine the bindings established between the newly designed molecule 1 and 2 with the protein. Based on the obtained results, the compound 2 exhibits high stability. To confirm this stability, we performed molecular dynamics during 100 ns under three different temperature conditions. High stability was confirmed by molecular dynamics simulations.

This study focused on the synthesis and characterization of Pd/PdO nanoalloy and GO-Pd/PdO nanocomposites for potential applications in hydrogen storage. The Pd/PdO nanocomposite was prepared using a unique approach, utilizing the complex [Pd(DMB)₂] as both the precursor and dispersant. FTIR, XRD, SEM, EDX, and TEM, were employed to analyze the structural and morphological properties of the nanocomposites. The characterization results demonstrating the successful incorporation of palladium/palladium oxide nanoparticles onto graphene oxide sheets. Importantly, the hydrogen storage capacity of the nanocomposites was evaluated, with significant enhancements observed in the Pd/PdO nanomixture and the GO-Pd/PdO composite, indicating their potential as promising materials for hydrogen storage. This study provides valuable insights into the synthesis, characterization, and hydrogen storage properties of Pd/PdO and GO-Pd/PdO nanocomposites, contributing to the development of efficient and cost-effective hydrogen storage materials.