Discovery of a potent protein kinase D inhibitor: insights in the binding mode of pyrazolo[3,4-d]pyrimidine analogues† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6md00675b Click here for additional data file.

First synthetic analogues of diphosphoinositol polyphosphates: interaction with PP-InsP5 kinase† †Electronic supplementary information (ESI) available: Data deposition: the atomic coordinates and structure factors have been deposited in the Protein Data Bank, www.pdb.org (PDB ID code 4GB4). See DOI: 10.1039/c2cc36044f Click here for additional data file.

We synthesised analogues of diphosphoinositol polyphosphates (PP-InsPs) in which the diphosphate is replaced by an α-phosphonoacetic acid (PA) ester. Structural analysis revealed that 5-PA-InsP(5) mimics 5-PP-InsP(5) binding to the kinase domain of PPIP5K2; both molecules were phosphorylated by the enzyme. PA-InsPs are promising candidates for further studies into the biology of PP-InsPs.

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00586e Click here for additional data file. Click here for additional data file.

Computational discovery and experimental verification of tyrosine kinase inhibitor pazopanib for the reversal of memory and cognitive deficits in rat model neurodegeneration† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c4sc03416c Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Center for Molecular Medicine, School of University of Technology, Dalian, 116023 foxmail.com Laboratory of Molecular Modeling and De Reaction Dynamics, Dalian Institute of C Sciences, 457 Zhongshan Rd., Dalian 11602 Department of Life Science and Bioph University, Shenyang 110016, P. R. China. E State Key Laboratory of Electroanalytical C Chemistry, Chinese Academy of Sciences, Ch Department o...

C–H arylation of triphenylene, naphthalene and related arenes using Pd/C† †Electronic supplementary information (ESI) available. CCDC 1013416 and 1013417. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03051f Click here for additional data file. Click here for additional data file.

Pyrimidine-based twisted donor–acceptor delayed fluorescence molecules: a new universal platform for highly efficient blue electroluminescence† †Electronic supplementary information (ESI) available: General methods, synthesis and characterization data for intermediates, additional computational and photophysical data, TGA data, and OLED device characteristics. CCDC 1500786. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc03793c Click here for additional data file. Click here for additional data file.