Erratum to: 36th International Symposium on Intensive Care and Emergency Medicine

[This corrects the article DOI: 10.1186/s13054-016-1208-6.]

Synthèse de 2(aryl)vinylphosphonate de diéthyle par couplage palladocatalysé

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Palladium-catalysed synthesis of 2-(aryl)vinylphosphonates

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Practical oxidation of sulfides to sulfones by H2O2 catalysed by titanium catalyst

Al-Maksoud, Walid Daniele, Stephane Sorokin, Alexander B.The oxidation of thianisole and other substituted arylalkyl and diaryl sulfides with aqueous H2O2 as the oxidant and heterogeneous TiO2 catalyst exhibits a high selectivity affording the corresponding sulfones with 80-98% isolated yields. It should be noted that H2O2 provided better results as compared with 'BuOOH in terms of the reaction rate and yields of sulfones. The use of hydrogen peroxide and heterogeneous nanocrystalline titania catalyst is a green alternative to the traditional stoichiometric oxidation providing high yields of sulfones in one step

Direct palladium/copper oxidative cross-coupling of alpha-methylstyrene with acrylates

Al-Maksoud, Walid Djakovitch, Laurent Jahjah, Mohamad Pinel, CatherineFully palladium/copper catalytic oxidative cross-coupling of acrylates with alpha-methylstyrene was performed in a DMSO/AcOH (1:1) mixture at 60 A degrees C in the air. This improves previous procedures which employed stoichiometric amounts of copper and oxygen. Thus various acrylates were effectively coupled to alpha-methylstyrene giving the expected compounds in moderate to good yields (44%-65%) as a mixture of E and Z isomers

Synthesis of diethyl 2-(aryl) vinylphosphonates by the Heck reaction catalysed by well-defined palladium complexes

Al-Maksoud, Walid Mesnager, Julien Jaber, Farouk Pinel, Catherine Djakovitch, LaurentPd-catalysed procedures for the direct Heck arylation of diethyl vinylphosphonate with various aryl or heteroaryl halides toward the synthesis of diethyl 2-(aryl) vinylphosphonates are reported. Several homogeneous catalytic systems (i.e. Herrmann palladacycle, Nolan (NHC)-palladium catalyst, Pd(OAc)(2)/PPh3) were used and compared within the study. High conversions and selectivities were achieved under optimised conditions (2 mol% [Pd], NMP, K2CO3, 140 degrees C) whatever the homogeneous catalyst used. (C) 2009 Elsevier B.V. All rights reserved

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

The Coronavirus Disease of 2019 (COVID-19) is caused by a novel coronavirus known as the Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2). Despite extensive research since the outset of the pandemic, definitive therapeutic agents for the treatment of the disease are yet to be identified. The main protease (MPro) of SARS-CoV-2 is an enzyme essential for virus replication through viral proteolytic activity and subsequent generation of infectious virus particles. Current computational efforts towards SARS-CoV-2 MPro inhibitor design have generally neglected an allosteric mechanism linked to His41-Cys145 catalytic dyad disruption and thus fail to target the open conformational state. We identify the rare event associated with the allosteric regulation of MPro activity in the orientation of the His41 imidazole side chain away from Cys145. In this work, we show that molecular dynamics and metadynamics simulations are fundamental for performing computer-aided MPro inhibitor design where the sampling of this allosteric mechanism within a computationally feasible timescale is essential. We calculate a 4.2 ± 1.9 kJ/mol free energy difference between the open and closed states of the SARS-CoV-2 MPro active site, indicating that favourable ligand interactions with His41 over the Cys145-His41 dyad interaction can stabilise the open state

Couplage de Heck palladocatalyse en milieu aqueux

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Synthesis of diethyl 2-(aryl)vinylphosphonate by the Heck reaction catalysed by supported palladium catalysts

Tarabay, Jinane Al-Maksoud, Walid Jaber, Farouk Pinel, Catherine Prakash, Swamy Djakovitch, LaurentInternational audienceThe synthesis of diethyl 2-(aryl)vinylphosphonate through direct Heck coupling reaction of the diethyl vinylphosphonate with aryl or heteroaryl halides catalysed by solid materials ([Pd(NH3)(4)]/NaY, Pd/C, PdO/SiO2) is reported. After optimising the reaction conditions (1.3 mol% [Pd(NH3)(4)]/NaY, DMF. K2CO3, 110-140 degrees C), various aryl and heteroaryl halides were engaged in this reaction leading in all cases good to high yields. Interestingly, when using activated aryl bromides the palladium loading could be lowered to only 0.25 mol%. While highly active when coupling aryl iodides (i.e. only 0.15 mol% required), the PdO/SiO2 catalyst was found to be inactive when considering aryl bromides. Deep study of this catalytic material revealed that in the case of aryl bromides, absence of in situ reduction of the catalyst precursor prevents the cross-coupling reaction with this latter material. (C) 2010 Elsevier B.V. All rights reserved