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New quinoline-based thiazole derivatives QPT and QBT were synthesized and characterized by various spectroscopic and single-crystal X-ray crystallographic studies. The metal-sensing properties of the probes were further examined by absorption and fluorescence spectrometry. The fluorescence intensity of QPT and QBT was remarkably quenched during the addition of Fe3+, Fe2+, and Cu2+ ions in THF/H2O (11) at pH = 7.4 in HEPES buffer, while the addition of other metal ions did not affect the fluorescence intensity of the ligands. The detection ability of the probes QPT and QBT was further investigated by titration with various equivalents of metal ions, optimized pH ranges for detection, and reversibility with Na2EDTA for biological applications.Near-infrared (NIRS) spectroscopy, coupled with partial least squares regression, was used to predict adenosine and cordycepin concentrations in fruiting bodies of Cordyceps militaris. The fruiting body samples were prepared in four different sample formats, which were intact fruiting bodies, chopped fruiting bodies, dried powder, and dried crude extract. The actual amount of the adenosine and cordycepin concentrations in fresh fruiting bodies was analyzed by high-performance liquid chromatography. Results showed that the prediction models developed from the chopped samples provided excellent accuracy in both parameters with minimal sample preparation. These optimum models provided a coefficient of determination of prediction, standard error of prediction, bias, and residual predictive deviation, which were respectively 0.95, 16.60 mg kg-1, -8.57 mg kg-1, and 5.04 for adenosine prediction, and 0.98, 181.56 mg kg-1, -1.05 mg kg-1, and 8.9 for cordycepin prediction. The accuracy and performance of the model were determined by ISO120992017(E). It was found that these two equations can be considered to be acceptable at a probability level of 95% confidence. The NIRS technique, therefore, has the potential to be an objective method for determining the adenosine and cordycepin concentrations in C. militaris fruiting bodies.A novel Schiff base compound derived from the condensation of 2-hydroxy-1-naphthaldehyde with (1S,2S)-(-)-1,2-diphenylethylenediamine in 21 M ratio was reported and investigated by elemental analyses, Fourier transform infrared and NMR spectroscopic studies, and single-crystal X-ray crystallography. Hirshfeld surface analyses were also carried out to measure the various intermolecular contacts controlling the supramolecular topology, suggesting the H···O (7.6%) contacts to be the most significant interactions, whereas the H···H (48.9%) and C···H (40.2%) interactions are less-significant. The data obtained from the energy calculations revealed the structure observed experimentally to be the most stable isomer and its energy being lower by 18.0441 kcal/mol than the less stable one. Density functional theory calculations were also carried out to analyze the natural charges, reactivity descriptors, and different intramolecular charge transfer interactions. learn more The in vitro anticancer activity of the compound was evaluated by MTT assays against human colorectal cancer cells, HT-29 and SW620. The results showed that the compound has potential anticancer activity against these cells lines.The calcium phosphate spherical material with a hierarchical structure has been used as a bone implantation material. To improve the properties of the implant material, the compositions of calcium phosphate, silicon, and titanium are crucial. The presence of silicon on the surface of the phosphate-calcium material accelerates the bonding of the implant with the bone (osseointegration). The aim of this work was to develop a sol-gel method to prepare spherical calcium-phosphate@TiO2-SiO2 biomaterials for bone implantation. The CaO@TiO2-SiO2 biomaterial with a core-shell structure was synthesized by the sol-gel method. The biological properties of the materials were studied with a simulated body fluid (SBF). The sample had a spherical shape. The sample exhibited bioactive properties because an increase in the content of calcium and phosphorus ions in the shell and the presence of precipitated ions from the solution were detected on the surface. The TiO2-SiO2 framework was uniformly fixed on the CaO core. Heat treatment of the hybrid mesostructure led to the formation of mesoporous materials with a specific regular structure in the nanometer size in the shell, which is necessary for the fixation of biological cells when the sample is introduced into the biological medium. The formation of a calcium-phosphate layer on the materials and the release of soluble silicon and calcium ions into the SBF are the key factors for the rapid connection of these materials with tissue. The results demonstrate that the CaO@TiO2-SiO2 biomaterial with a core-shell structure is a good candidate for bone implantation.Sarcomas are a group of malignant neoplasms of connective tissue with a different etiology than carcinomas. The efforts to discover new drugs with antisarcoma activity have generated large datasets of multiple preclinical assays with different experimental conditions. For instance, the ChEMBL database contains outcomes of 37,919 different antisarcoma assays with 34,955 different chemical compounds. Furthermore, the experimental conditions reported in this dataset include 157 types of biological activity parameters, 36 drug targets, 43 cell lines, and 17 assay organisms. Considering this information, we propose combining perturbation theory (PT) principles with machine learning (ML) to develop a PTML model to predict antisarcoma compounds. PTML models use one function of reference that measures the probability of a drug being active under certain conditions (protein, cell line, organism, etc.). In this paper, we used a linear discriminant analysis and neural network to train and compare PT and non-PT models. All the explored models have an accuracy of 89.19-95.25% for training and 89.22-95.46% in validation sets. PTML-based strategies have similar accuracy but generate simplest models. Therefore, they may become a versatile tool for predicting antisarcoma compounds.
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