Chemical Data Collections最新文献

Acetic acid (AA) is extensively used as a commodity chemical in industrial processes and its separation from aqueous solutions is a critical aspect of industrial processes. Methyl tert‑butyl ether (MTBE) is one of the most promising solvents for separating pure acetic acid from its aqueous solution via extraction. To recover MTBE solvent form extract phase, VLE data is required. An isobaric VLE study of MTBE + AA using an ebulliometer in the range of 60–90 kPa is reported in this article. Excess Gibbs energy models such as Wilson, NRTL, and UNIQUAC were used to correlate VLE data. The calculated BIPs were found suitable for presenting the VLE data in all pressure range and no azeotrope formation was observed. Average absolute deviation in temperature for Wilson, NRTL, and UNIQUAC models was reported. Redlich and Kister's area test and Wisniak's L–W test were used to check the thermodynamic consistency of the experimental data.

In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC₅₀ value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC₅₀ = 1.70 ± 0.10 µM). Derivative 9 (IC₅₀ = 0.80 ± 0.09 µM) was the most potent while derivative 10 (IC₅₀ = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.

In synthetic medicinal chemistry thiophene and their analogues play a vital role due to the wide range of pharmacological properties. In current studies, we have synthesized a new class of thiophene-bearing sulfonamide analogues (1–11) as cholinesterase inhibitors. These newly synthesized upon esterification, hydrazide formation and finally through sulfonamide mode of synthesis and were characterized through ¹H, ¹³C NMR and HREI-MS spectroscopic techniques. Synthesized analogues showed an excellent to moderate cholinesterase inhibitory potential. Analogues 10, 7, 9 and 11 showed an excellent potency against cholinesterase inhibition as compared to standard Donepezil. The binding interactions of the most potent analogues were confirmed through molecular docking studies. All Compounds were verified for cytotoxicity against 3T3 mouse fibroblast cell line and detected non-toxic.

We compared bare magnesium oxide NPs synthesized by chemical co-precipitation (Bare MgO) with the biogenic synthesis of magnesium oxide NPs (g-MgO) that were fabricated using variant concentrations of datura metel leaf extract (i.e., 10 ml and 20 ml). PXRD, FT-IR, UV–visible spectroscopy, PL, and SEM were performed to investigate the nanoparticles synthesized from Datura metel leaf extraction (DLE). It is evident from the PXRD analysis that these nanoparticles have a diffraction pattern corresponding to cubic MgO and hexagonal Mg(OH)₂ crystals with crystal sizes of 8.44, 7.93, and 7.85 nm which, decreased with an increase in Datura leaf extraction concentration. Vibrational stretching modes between 450 and 570 cm⁻¹ for cubic MgO and hexagonal sites were established by FT-IR, and the band gap estimated by UV–visible spectroscopy was found to be 3.87, 4.02, and 4.21 eV with the rise in DLE concentration, highest luminescence intensity was found at 463, 468 and 473 nm. SEM reviles agglomerated images with nanoflakes structure. The rhodamine B dye was degraded by a percentage of 71.05, 74.35, and 79.67 %, under visible light using these nanoparticles. Additionally, well-diffusion testing was performed against gram-positive and gram-negative bacterial strains (Staphylococcus aureus and Klebsiella pneumonia). These relative results indicated that the naturally synthesized NPs show better results than the reported articles.

BODIPY fluorescent dyes is a versatile class of molecules with a wide spectrum of applications, particularly in biological imaging and sensing. For these applications, lipophilicity is a critical factor that influences the compound's solubility, biodistribution, and biological interactions. This study investigated the synthesis and lipophilicity characterization of a series of BODIPY fluorescent dyes. The lipophilicity of the compounds was determined by high-performance liquid chromatography and compared to the predictions of theoretical methods. The results demonstrated the effectiveness of some fragment-based methods in BODIPY's lipophilicity calculation. The role of hydrophobic surface area in molecular lipophilicity was also investigated. The findings of this study provide insights into the structure-property relationships of BODIPY dyes and can be used to design derivatives with desired lipophilicity for specific applications.

A new series of chalcone incorporated pyrimidine-pyrazine-oxazole (9a-j) compounds and their structures were confirmed by ¹HNMR, ¹³CNMR and mass spectral data. All compounds assessed for their preliminary anticancer applications towards four human cancer cell lines like SiHa (human cervix cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and Colo-205 (human colon cancer) by using of the MTT assay used the well-known chemotherapeutic agent etoposide as a positive control. According to the obtained data, most of the tested compounds displayed stronger activity compared with etoposides. Among the five compounds 9a, 9b, 9c, 9d and 9e possessed the most promising activities in all cell lines. Predominantly, two compounds 9a and 9b showed the highest anticancer activity.

In this study, zinc oxide-hydroxyapatite (ZnO-HAp) nanocomposite was prepared via hydrothermal method for the photodegradation of levofloxacin. The effect of different HAp loadings of the nanocomposite showed that 90 % ZnOHAp has the highest % degradation toward levofloxacin (88.65 %). Then, the 90 % ZnOHAp was characterized with scanning electron microscopy (SEM) and transmission electron microscopy (TEM) which a revealed rod shaped ZnO (70–150 nm) adsorbed on hydroxyapatite plates (500 nm). X-ray diffraction (XRD) and Infrared spectroscopy (FTIR-ATR) confirmed the successful synthesis of ZnOHAp. The 90 % ZnOHAp nanocomposite was used as a photocatalyst to degrade aqueous levofloxacin under UV irradiation. Optimization of the photodegradation was performed using the response surface methodology (Box Behnken model). Analysis of variance of the model showed good predictability and goodness of fit (R² = 99.05 %, adjusted R² = 97.33 %, predicted R² = 91.54 %). The optimum parameters generated were 1.32 g/L catalyst dose, 4 ppm levofloxacin, pH 7.7 and the predicted photodegradation response was 99.99 % using 90 % ZnOHAp. Subsequent experimental verification yielded an actual % degradation of 91.69 % under the obtained optimized conditions. Additionally, the 90 % ZnOHAp phtocatalyst exhibited good recyclability over four cycles.

A new library of different types of aryl ring attached pyrazole-thiazole-oxazoles (11a-j) was prepared and their structures were characterized by ¹HNMR, ¹³CNMR and mass spectral data. Further, these compounds were evaluated for anticancer effects towards a panel of four human cancer cell lines including SiHa (cervix cancer), A549 (lung cancer), MCF-7 (breast cancer) and Colo-205 (colon cancer) by the MTT method, with etoposide used as a reference drug. Most of the tested compounds exhibited good anticancer activity with IC₅₀ values ranging from 0.13±0.046 µM to 18.6 ± 6.34 µM and the reference drug showed values ranging from 0.14 ± 0.017 µM to 3.11±0.11 µM, respectively. Among these compounds 11e, 11f, 11 g and 11 h displayed more potent anticancer activity as etoposide. All compounds showed selective cytotoxicity against cancer cells but not against normal Vero cells (IC₅₀ = >24 µM), justifying the designing approach to develop a selective anticancer agent.

Quercetin (QT) is found to be a green source of anti-corrosion additive for M-S protection in 0.5 M sulfuric solution. Weight loss, surface studies, atomic absorption spectroscopy, potentiodynamic polarization (PP), impedance spectroscopy (EIS), - more especially, scanning electron microscopy combined with energy dispersive spectroscopy SEM/EDS—and simulation studies were among the methods used to evaluate the efficacy of corrosion inhibition. With 1000 ppm of the inhibitor at 303 K, the weight loss trials had the highest inhibition effectiveness of 96.8 % which obeyed Langmuir adsorption isotherm. The inhibitor QT is represented as mixed-type as per polarization studies. Scanning electron microscopy test results showed the lesser degradation of the lower M-S surface in 0.5 M H₂SO₄ solution at 1000 ppm QT. Moreover, modelling studies employing density functional theory (DFT) and molecular dynamics (MD) showed that the green inhibitor QT adsorbed on the M-S surface and formed a barrier on the metal surface.