33693-48-0Relevant articles and documents
Copper-nickel mixed oxide catalysts from layered double hydroxides for the hydrogen-transfer valorisation of lignin in organosolv pulping
Albonetti, Stefania,Awan, Iqra Zubair,Beltrami, Giada,Bonincontro, Danilo,Cacciaguerra, Thomas,Cavani, Fabrizio,Di Renzo, Francesco,Gimello, Olinda,Martucci, Annalisa,Tanchoux, Nathalie
, (2020/12/02)
Copper and nickel mixed catalysts obtained by calcination of iron and aluminium hydrotalcites (layered double hydroxides, LDH) have been tested in the conversion of a lignin model dimer in subcritical methanol. Phase distribution and textural properties of the catalysts were characterized by X-ray diffraction Rietveld analysis and N2 physisorption. The presence of copper was critical for effective hydrogenation, both by direct hydrogen transfer from methanol to aldehyde groups and by reactivity of products from methanol reforming. TPR experiments showed that the hydrogenation activity was promoted by an enhanced reducibility of the Cu-catalysts, related to the presence of other oxide components. Characterisation of the catalysts after reaction indicated that metallic copper was formed by the reduction of CuO by methanol and that modifications of the oxide catalysts in the reaction medium played a major role in the formation of active sites.
Structure-based design, docking and binding free energy calculations of a366 derivatives as spindlin1 inhibitors
Luise, Chiara,Robaa, Dina,Regenass, Pierre,Maurer, David,Ostrovskyi, Dmytro,Seifert, Ludwig,Bacher, Johannes,Burgahn, Teresa,Wagner, Tobias,Seitz, Johannes,Greschik, Holger,Park, Kwang-Su,Xiong, Yan,Jin, Jian,Schüle, Roland,Breit, Bernhard,Jung, Manfred,Sippl, Wolfgang
, (2021/06/03)
The chromatin reader protein Spindlin1 plays an important role in epigenetic regulation, through which it has been linked to several types of malignant tumors. In the current work, we report on the development of novel analogs of the previously published lead inhibitor A366. In an effort to improve the activity and explore the structure–activity relationship (SAR), a series of 21 derivatives was synthesized, tested in vitro, and investigated by means of molecular modeling tools. Docking studies and molecular dynamics (MD) simulations were performed to analyze and rationalize the structural differences responsible for the Spindlin1 activity. The analysis of MD simulations shed light on the important interactions. Our study highlighted the main structural features that are required for Spindlin1 inhibitory activity, which include a positively charged pyrrolidine moiety embedded into the aromatic cage connected via a propyloxy linker to the 2-aminoindole core. Of the latter, the amidine group anchor the compounds into the pocket through salt bridge interactions with Asp184. Different protocols were tested to identify a fast in silico method that could help to discriminate between active and inactive compounds within the A366 series. Rescoring the docking poses with MM-GBSA calculations was successful in this regard. Because A366 is known to be a G9a inhibitor, the most active developed Spindlin1 inhibitors were also tested over G9a and GLP to verify the selectivity profile of the A366 analogs. This resulted in the discovery of diverse selective compounds, among which 1s and 1t showed Spindlin1 activity in the nanomolar range and selectivity over G9a and GLP. Finally, future design hypotheses were suggested based on our findings.
Controlled Reduction of Carboxamides to Alcohols or Amines by Zinc Hydrides
Ong, Derek Yiren,Yen, Zhihao,Yoshii, Asami,Revillo Imbernon, Julia,Takita, Ryo,Chiba, Shunsuke
supporting information, p. 4992 - 4997 (2019/03/13)
New protocols for controlled reduction of carboxamides to either alcohols or amines were established using a combination of sodium hydride (NaH) and zinc halides (ZnX2). Use of a different halide on ZnX2 dictates the selectivity, wherein the NaH-ZnI2 system delivers alcohols and NaH-ZnCl2 gives amines. Extensive mechanistic studies by experimental and theoretical approaches imply that polymeric zinc hydride (ZnH2)∞ is responsible for alcohol formation, whereas dimeric zinc chloride hydride (H?Zn?Cl)2 is the key species for the production of amines.
