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Towards a new combination therapy for tuberculosis with next generation benzothiazinones

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A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Continuous pathways that connect different crystal structures can play a crucial role in determining the mechanisms with which structural phase transformations occur. The number of known pathways connecting metallic phases, such as the Bain path and the Bu ...

2021

Selective inhibition of STAT3 signaling using monobodies targeting the coiled-coil and N-terminal domains

Florence Pojer, Kelvin Ka Ching Lau, Oliver Hantschel, Grégory La Sala

The transcription factor STAT3 is frequently activated in human solid and hematological malignancies and remains a challenging therapeutic target with no approved drugs to date. Here, we develop synthetic antibody mimetics, termed monobodies, to interfere ...

2020

Novel osmium(II)-cymene complexes containing curcumin and bisdemethoxycurcumin ligands

Paul Joseph Dyson, Lucinda Kate Batchelor

The first examples of (arene)Os(II) curcuminoid derivatives have been prepared and characterized. The neutral complexes [(p-cym)Os(curc)Cl] (1) and [( p-cym)Os(bdcurc)Cl] ( 2), together with the cationic derivatives [( p-cym)Os(curc)(PTA)][SO3CF3] (3) and ...

ROYAL SOC CHEMISTRY2019

New refinement of the crystal structure of Zn(NH3)(2)Cl-2 at 100 K

Arnaud Magrez, Trpimir Ivsic

The crystal structure of [ZnCl2(NH3)(2)], diamminedichloridozinc, was reinvestigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with pre ...

2019

New refinement of the crystal structure of Zn(NH3)2Cl2 at 100 K

Arnaud Magrez, Trpimir Ivsic

The crystal structure of [ZnCl2(NH3)2], diamminedichloridozinc, was re-investigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with pr ...

2019

The virtuous cycle of human genetics and mouse models in drug discovery

Johan Auwerx

Ongoing studies in many species seek to understand the origins, architecture and consequences of phenotypic variation under normal and dysfunctional conditions, with the aim of identifying targets for intervention that can prevent, stabilize or reverse dis ...

NATURE PUBLISHING GROUP2019

Structure-Based Drug Design and Characterization of Sulfonyl-Piperazine Benzothiazinone Inhibitors of DprE1 from Mycobacterium tuberculosis

Stewart Cole, Anthony Vocat, Jérémie Piton, Shi-Yan Caroline Foo, Andréanne Lupien

Macozinone (MCZ) is a tuberculosis (TB) drug candidate that specifically targets the essential flavoenzyme DprE1, thereby blocking synthesis of the cell wall precursor decaprenyl phosphoarabinose (DPA) and provoking lysis of Mycobacterium tuberculosis. As ...

AMER SOC MICROBIOLOGY2018

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Beryllium oxide (BeO) and deuteroxide (BeOxDy) have been found on the melted zone of a beryllium tile extracted from the upper dump plate of JET-ILW (2011-2012 campaign). Results have been obtained using Raman microscopy, which is sensitive to both the che ...

2018

Chiral lactam 2 and three chiral 3-amino alcohols 3-5 have been synthesized and characterized by Sspectroscopic techniques. Regioselective ring opening reaction of chiral styrene oxide by an amine nucle-ophile was confirmed by X-ray diffraction data. Ligan ...

Pergamon-Elsevier Science Ltd2017