Imidazole-dione conjugate induces apoptosis and inhibits proliferation of osteosarcoma cells via activation of p65NFκB

Purpose: To investigate the effect of imidazole-dione conjugate (IMC) on proliferation of MG63 osteosarcoma cells. Methods: The effect of IMC on proliferation of MG63 osteosarcoma cells was determined using 3-(4,5- dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay, while mRNA expressions of PTEN, FasL and FasR were assayed with real-time reverse transcription polymerase chain reaction (RT-PCR). Cell apoptosis was studied by flow cytometry. The protein expression level of IκBα was determined using western blotting. Results: There were reductions in the proliferation of IMC-treated MG63 cells and Saos-2 cells at IMC dose of ≥ 4 μM (p < 0.05). Degree of proliferation of MG63 cells on exposure to 1, 2, 4, 6, 8 and 10 μM IMC was 99, 98, 76, 59, 34 and 21 %, respectively, relative to 100 % in untreated cultures. In MG63 cell cultures, treatment with 4, 6, 8 and 10 μM IMC led to 22, 39, 62 and 69 % apoptosis, respectively, when compared with 0.9 % apoptosis in control cell cultures (p < 0.05). Concentration-dependent increases were observed in PTEN, FasL and FasR mRNA in IMC-treated MG63 cells. Western blot assay showed a marked increase in the level of IκBα in MG63 cells following treatment with IMC. IMC treatment also caused a concentration-dependent increase in the expression of phospho-Ser536 p65NF-κB (p < 0.05). Conclusion: IMC exerts inhibitory effect on the proliferation of MG63 cells via up-regulation of NF-κB phosphorylation. Thus, IMC may be useful as a therapeutic agent for osteosarcoma

ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.Comment: 55 pages, 14 figures, 2 table

The ELSI Infrastructure for Scalable Electronic Structure Theory

Lightning talk accompanying the poster describing the ELSI infrastructure in detail.<br