Antitumor studies. Part 4: Design, synthesis, antitumor activity, and molecular docking study of novel 2-substituted 2-deoxoflavin-5-oxides, 2-deoxoalloxazine-5-oxides, and their 5-deaza analogs

Various novel 10-alkyl-2-deoxo-2-methylthioflavin-5-oxides and their 2-alkylamino derivatives were prepared by facile nitrosative cyclization of 6-(N-alkylanilino)-2-methylthiopyrimidin-4(3H)-ones followed by nucleophilic replacement of the 2-methylthio moiety by different amines, and acidic hydrolysis of the 2-methylthio moiety afforded the corresponding flavin derivatives. 2-Deoxo-2-methylthio-5-deazaalloxazines and 2-deoxo-2-methylthioalloxazine-5-oxides were also prepared by Vilsmeier reaction and by nitrosation of 6-anilino-2-methylthiopyrimidin-4(3H)-ones, respectively. Then, they were subjected to nucleophilic replacement with appropriate amines to produce the corresponding 2-alkylamino derivatives. Regiospecific N-3-alkylation of 2-deoxo-2-methylthioalloxazine-5-oxides was carried out with various alkylating agents in the usual way, The antitumor activities against CCRF-HSB-2 and KB tumor cells have been investigated in vitro, and many compounds showed promising antitumor activities. Furthermore, AutoDock molecular docking into PTK (PDB: 1t46) has been done for lead optimization of the aforementioned compounds as potential PTK inhibitors

Calculated elastic and electronic properties of MgB2_2 at high pressures

The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly isotropic compression (bulk modulus $B_0=140.1(6)$ GPa) is found with only a 1.2% decrease of the $c/a$ ratio at 10 GPa. The effect of pressure on the critical temperature has been estimated on the basis of BCS theory and good agreement with experimental data is found. Our results suggest that it is a combination of increasing phonon frequency and decreasing electronic density of states at the Fermi level which leads to the observed decrease of the critical temperature under pressure.Comment: 10 pages, 3 figures (EPS), Elsevier LaTeX. More detailed analysis of the pressure dependence of Tc; results unchanged. Manuscript accepted for publication in Solid State Commu

Absence of Superconductivity in BeB2

The hexagonal BeB2 compound has been prepared and found to be paramagnetic down to 5 K. The mixed (Mg,Be)B2 system has the same TC =39 K as pure MgB2, indicating that Be does not replace the Mg atoms.Comment: 5 pages, 2 figure

Electronic Structures of CaAlSi with Different Stacking AlSi Layers by First-Principles Calculations

The full-potential linear augmented plane-wave calculations have been applied to investigate the systematic change of electronic structures in CaAlSi due to different stacking sequences of AlSi layers. The present ab-initio calculations have revealed that the multistacking, buckling and 60 degrees rotation of AlSi layer affect the electronic band structure in this system. In particular, such a structural perturbation gives rise to the disconnected and cylindrical Fermi surface along the M-L lines of the hexagonal Brillouin zone. This means that multistacked CaAlSi with the buckling AlSi layers increases degree of two-dimensional electronic characters, and it gives us qualitative understanding for the quite different upper critical field anisotropy between specimens with and without superstructure as reported previously.Comment: 4 pages, 4 figures, to be published in J. Phys. Soc. Jp

Temperature- and magnetic-field-dependent resistivity of MgB2 sintered at high temperature and high pressure condition

We report the temperature- and magnetic-field-dependent resistivity of MgB2 sintered at high temperature and high pressure condition. The superconducting transition width for the resistivity measurement was about 0.4 K, and the low-field magnetization showed a sharp superconducting transition with a transition width of about 1 K. The resistivity in the normal state roughly followed T^2 behavior with smaller residual resistivity ratio (RRR) of 3 over broad temperature region above 100 K rather than reported T^3 behavior with larger RRR value of ~ 20 in the samples made at lower pressures. Also, the resistivity did not change appreciably with the applied magnetic field, which was different from previous report. These differences were discussed with the microscopic and structural change due to the high-pressure sintering.Comment: 2 pages, 3 figures. Accepted by Physica

Antitumor studies. Part 3: Design, synthesis, antitumor activity, and molecular docking study of novel 2-methylthio-, 2-amino-, and 2-(N-substituted amino)-10-alkyl-2-deoxo-5-deazaflavins

Various novel 10-alkyl-2-deoxo-2-methylthio-5-deazaflavins have been synthesized by reaction of 6-(N-alkylanilino)-2-methylthiopyrimidin-4(3H)-ones with Vilsmeier reagent. The similar 2-(N-substituted amino) derivatives were prepared by nucleophilic replacement reaction of the 2-methylthio moiety by appropriate amines. The 2-oxo derivatives (i.e., 5-deazaflavins) were obtained by acidic hydrolysis of the 2-methylthio derivatives. The antitumor activities against CCRF-HSB-2 and KB cells and the antiviral activities against HSV-1 and HSV-2 have been investigated in vitro, and many compounds showed promising antitumor activities. Furthermore, AutoDock molecular docking into PTK has been done for lead optimization of these compounds as potential PTK inhibitors. Whereas, the designed 2-deoxo-5-deazaflavins connected with amino acids at the 2-position exhibited the good binding affinities into PTK with more hydrogen bonds

Influence of Rb, Cs and Ba on Superconductivity of Magnesium Diboride

Magnesium diboride has been thermally treated in the presence of Rb, Cs, and Ba. Magnetic susceptibility shows onsets of superconductivity in the resulting samples at 52K (Rb), 58K (Cs) and 45K (Ba). Room-temperature 11B NMR indicates to cubic symmetry of the electric field gradient at boron site for the samples reacted with Rb and Cs, in contrast to the axial symmetry in the initial MgB2 and in the sample treated with Ba.Comment: 3 pages (twocolumn), 2 figure

Superconducting thin films of MgB2 on (001)-Si by pulsed laser deposition

Superconducting thin films have been prepared on Si-substrates, using pulsed laser deposition from a target composed of a mixture of Mg and MgB2 powders. The films were deposited at room temperature and post-annealed at 600 degrees C. The zero resistance transition temperatures were 12 K, with an onset transition temperature of 27 K. Special care has been taken to avoid oxidation of Mg in the laser plasma and deposited film, by optimizing the background pressure of Ar gas in the deposition chamber. For this the optical emission in the visible range from the plasma has been used as indicator. Preventing Mg from oxidation was found to be essential to obtain superconducting films

Superconductivity of metallic boron in MgB_2

Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizeable electron-phonon coupling. Using the rigid atomic sphere approximation and an analogy to Al, we estimate the coupling constant lambda to be of order 1. Together with high phonon frequencies, which we estimate via zone-center frozen phonon calculations to be between 300 and 700 cm^-1, this produces a high critical temperature, consistent with recent experiments reporting Tc=39 K (J. Akimitsu et al., to be published). Thus MgB_2 can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen.Comment: several typos corrected, most importantly, units in the tables fixed and a missing zero in the expression for the resistivity restore

Calculation of single event burnout failure rate for high voltage devices under satellite orbit without fitting parameters

Increase of power bus voltages in spacecraft are expected with the power demand growth. Accordingly, high voltage semiconductor devices in the power supply system will be required to withstand high energy and high flux cosmic ray environment. In this paper, we propose a new formula to calculate failure rate for power semiconductor devices in space application