An X-ray and DFT Computational Study on 1-（Naphthalene-2-yl）-2-（1H-pyrazol-1-yl） ethanone O-butyl Oxime

The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.     

Structural Investigation of bis(4-methyl-1-piperazineglyoximato)dipyridinato cobalt(III) chloro dinitrate trihydrate

The crystal and molecular structure of the title compound,C24H36CoN10O(4).2(NO3).3(H2O).Cl, have been determined by X-ray analysis: Cc (No: 9), a = 17.6920(4) A, b = 11.8163(2) A, c = 16.4752(4) A, Beta = 91.679(1) degrees , Z = 4. The Co(III)ion is six-coordinated with octahedral geometry, the pyridine rings are planar and the piperazine rings assume chair conformations.     

Defect characterization of Ga<Subscript>4</Subscript>Se<Subscript>3</Subscript>S layered single crystals by thermoluminescence

Trapping centres in undoped Ga ₄Se ₃S single crystals grown by Bridgman method were characterized for the first time by thermoluminescence (TL) measurements carried out in the low-temperature range of 15 ?300 K. After illuminating the sample with blue light (～470 nm) at 15 K, TL glow curve exhibited one peak around 74 K when measured with a heating rate of 0.4 K /s. The results of the various analysis methods were in good agreement about the presence of one trapping centre with an activation energy of 27 meV. Analysis of curve fitting method indicated that mixed order of kinetics dominates the trapping process. Heating rate dependence and distribution of the traps associated with the observed TL peak were also studied. The shift of peak maximum temperature from 74 to 113 K with increasing rate from 0.4 to 1.2 K /s was revealed. Distribution of traps was investigated using an experimental technique based on cleaning the centres giving emission at lower temperatures. Activation energies of the levels were observed to be increasing from 27 to 40 meV by rising the stopping temperature from 15 to 36 K.     

Inhibitory effect and mechanism on antiproliferation of isoatriplicolide tiglate (PCAC) from Paulownia Coreana

Paulownia coreana has traditionally been used as the medicine and health food in the treatment of cancer and infectious diseases. In the present study, a new antiproliferation agent, isoatriplicolide tiglate (PCAC) was isolated from the chloroform soluble fraction of the leaves of Paulownia coreana. The antiproliferation activities of PCAC plant extract was examined in breast and cervical cancer cell lines in a time-and dose-dependent manners. Our in vitro experiments showed that PCAC suppresses the cell growth and proliferation of cancer cells at a relatively low concentration (< 10 μg/mL) and induces apoptosis at a high concentration (> 50 μg/mL). Western blot analysis showed that concentration higher than 50 μg/mL induces a time-dependent increase in the percentage of apoptotic cells. In this case, PCAC uses both extrinsic and intrinsic pathways for the apoptosis. PCAC treatment decreased the expression of pro-caspase 8, 9, and 3, the main regulators of apoptotic cell death, in MDA-MB-231 cells, accompanied by the activation of caspase 8, 9, and 3. More importantly, PCAC inhibited the in vitro proliferation of six other human breast and cervical cancer cell lines. In conclusion, our data strongly suggest that PCAC acts as an antiproliferation agents particularly against breast and cervical cancers by inducing cell cycle arrest in the S/G2 phase and caspase dependent apoptosis at relatively low (< 10 μg/mL) and high (> 50 μg/mL) concentrations, respectively.