Cluster superconductivity in the magnetoelectric Pb(Fe1/2Sb1/2)O3 ceramics

We report the observation of cluster (local) superconductivity in the magnetoelectric Pb(Fe1/2Sb1/2)O3 ceramics prepared at a hydrostatic pressure of 6 GPa and temperatures 1200-1800 K to stabilize the perovskite phase. The superconductivity is manifested by an abrupt drop of the magnetic susceptibility at the critical temperature TC 7 K. Both the magnitude of this drop and TC decrease with magnetic field increase. Similarly, the low-field paramagnetic absorption measured by EPR spectrometer drops significantly below TC as well. The observed effects and their critical magnetic field dependence are interpreted as manifestation of the superconductivity and Meissner effect in metallic Pb nanoclusters existing in the ceramics. Their volume fraction and average size were estimated as 0.1-0.2% and 140-150 nm, respectively. The superconductivity related effects disappear after oxidizing annealing of the ceramics.Comment: 9 pages, 5 figure

18-crown-6-sodium cholate complex: thermochemistry, structure and stability

18-crown-6, one of the most relevant crown ethers, and sodium cholate, steroidal surfactant classified as natural bile salt, are components of novel, synthesized coordination complex ; 18-crown-6-sodium cholate (18C6•NaCh). Like crown ethers, bile salts act as building blocks in supramolecular chemistry in order to design new functionalized materials with a desired structure and properties. In order to obtain thermal behavior of this 1:1 coordination complex, thermogravimetry and differential thermal analysis were used, as well as microscopic observations and differential scanning calorimetry. Temperature dependent infrared spectroscopy (IR) gave a detailed view into phase transitions. The structures during thermal treatment were observed with powder X-ray diffraction, and molecular models of the phases are made. Hard, glassy, colorless compound 18C6•NaCh goes through crystalline – crystalline polymorphic phase transitions at higher temperatures. The room temperature phase is indexed to a triclinic lattice, while in the high temperature phases molecules take randomly one of the two different configurations in the unit cell, resulting in the 2-fold symmetry. The formation of cholesteric liquid crystalline phase occurs simultaneously with partial decomposition, followed by the isotropisation with simultaneous and complete decomposition at much higher temperature, as obtained by IR. The results provide valuable information about the relationship between molecular structure, thermal properties, and stability of the complex, indicating the importance of an appropriate choice of cation, amphiphilic, and crown ether unit in order to synthesize compounds with desired behavior

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space

<p>Abstract</p> <p>Background</p> <p>The current chemical space of known small molecules is estimated to exceed 10⁶⁰structures. Though the largest physical compound repositories contain only a few tens of millions of unique compounds, virtual screening of databases of this size is still difficult. In recent years, the application of physicochemical descriptor-based profiling, such as Lipinski's rule-of-five for drug-likeness and Oprea's criteria of lead-likeness, as early stage filters in drug discovery has gained widespread acceptance. In the current study, we outline a kinase-likeness scoring function based on known kinase inhibitors.</p> <p>Results</p> <p>The method employs a collection of 22,615 known kinase inhibitors from the ChEMBL database. A kinase-likeness score is computed using statistical analysis of nine key physicochemical descriptors for these inhibitors. Based on this score, the kinase-likeness of four publicly and commercially available databases, i.e., National Cancer Institute database (NCI), the Natural Products database (NPD), the National Institute of Health's Molecular Libraries Small Molecule Repository (MLSMR), and the World Drug Index (WDI) database, is analyzed. Three of these databases, i.e., NCI, NPD, and MLSMR are frequently used in the virtual screening of kinase inhibitors, while the fourth WDI database is for comparison since it covers a wide range of known chemical space. Based on the kinase-likeness score, a kinase-focused library is also developed and tested against three different kinase targets selected from three different branches of the human kinome tree.</p> <p>Conclusions</p> <p>Our proposed methodology is one of the first that explores how the narrow chemical space of kinase inhibitors and its relevant physicochemical information can be utilized to build kinase-focused libraries and prioritize pre-existing compound databases for screening. We have shown that focused libraries generated by filtering compounds using the kinase-likeness score have, on average, better docking scores than an equivalent number of randomly selected compounds. Beyond library design, our findings also impact the broader efforts to identify kinase inhibitors by screening pre-existing compound libraries. Currently, the NCI library is the most commonly used database for screening kinase inhibitors. Our research suggests that other libraries, such as MLSMR, are more kinase-like and should be given priority in kinase screenings.</p