Coblehall8810

Protein metalation is a process that determines the formation of adducts upon reaction of metal compounds with proteins. Protein metalation plays a crucial role in different fields, determining the mechanism of action and toxicity of metal-based drugs and the basis for the rational design of artificial metalloenzymes and protein-based metallodrug-delivery systems. Recent advances in structural studies unveiling the basis of the metal compounds/protein recognition process are briefly discussed here. The analysis of the structures of Pt, Au, Ru, Re, Pd, Ir, Os, Rh and Pt-As/protein adducts reveals that metal compounds (i) can bind proteins via non-covalent interactions or via coordination to selected residue side chains upon the release of labile ligands; (ii) can undergo reduction/oxidation processes upon protein binding that in turn can lead to changes in the metal coordination sphere and breakdown of the metal compound; (iii) can bind different protein recognition sites with a preference for selected side chains that is governed by hard and soft acids and bases, and with the number and type of binding sites changing over time; and (iv) can retain a certain degree of flexibility and reactivity in the final metal/protein adduct.In this work the first H-bond-directed vinylogous iminium ion strategy has been developed as a convenient strategy for the γ,δ-functionalization of vinyl-substituted heteroaromatic aldehydes. Their reaction with α-mercaptoketones proceeds in a cascade manner involving 1,6-addition followed by intramolecular aldol reaction. Excellent stereoselectivities have been obtained as a result of the H-bond interactions controlling the outcome of the cyclization step. The application of the strategy for the synthesis of tricyclic compounds bearing furan, tetrahydrothiophene and dihydropyran moieties has also been demonstrated.Conversion of CO2 into CO with plasma processing is a potential method to transform intermittent sustainable electricity into storable chemical energy. The main challenges for developing this technology are how to get efficient CO2 conversion with high energy efficiency and how to prove its feasibility on an industrial scale. In this paper we review the mechanisms and performance of different plasma methodologies used in CO2 conversion. Mindful of the goals of obtaining efficient conversion and high energy efficiency, as well as industrial feasibility in mind, we emphasize a promising new approach of CO2 conversion by using a thermal plasma in combination with a carbon co-reactant.Coarse-grained (CG) molecular dynamics are powerful tools to access a mesoscopic phenomenon and simultaneously record microscopic details, but currently the CG force fields (FFs) are still limited by low parameterization efficiency and poor accuracy especially for polar molecules. In this work, we developed a Meta-Multilinear Interpolation Parameterization (Meta-MIP) algorithm to optimize the CG FFs for alcohols. This algorithm significantly boosts parameterization efficiency by constructing on-the-fly local databases to cover the global optimal parameterization path. Olaparib solubility dmso In specific, an alcohol molecule is mapped to a heterologous model composed of an OH bead and a hydrocarbon portion which consists of alkane beads representing two to four carbon atoms. Non-bonded potentials are described by soft Morse functions that have no tail-corrections but can still retain good continuities at truncation distance. Nearly all of the properties in terms of density, heat of vaporization, surface tension, and solvation free energy for alcohols predicted by the current FFs deviate from experimental values by less than 7%. This Meta-MIP algorithm can be readily applied to force field development for a wide variety of molecules or functional groups, in many situations including but not limited to CG FFs.Caspase-3 is an important proteolytic enzyme that cleaves several key substrates in apoptotic processes, resulting in DNA fragmentation, the degradation of nuclear proteins, and the formation of apoptotic bodies. However, it is challenging to detect caspase-3 due to its low expression levels in cells. In this work, organic electrochemical transistors (OECTs) are used in the detection of caspase-3 for the first time. A self-assembled monolayer of the peptide is bonded to the Au gate electrode (GE) of an OECT via gold-sulphur bonds. It is found that the transfer curve of the transistor shifts to a lower gate voltage due to the modulation of the surface potential of the GE by the peptides. Then, the device is used in the detection of caspase-3 in aqueous solutions and shows a detection limit of 0.1 pM. Due to its high sensitivity, the device can detect caspase-3 in induced apoptotic HeLa cells. The system is low-cost, conveniently used and applicable for biological and medical monitoring where caspase-3 detection and quantification are required.The novel composite, Fe3O4@SiO2@mSiO2-PW12/Ag, was successfully prepared by in situ loading Ag nanoparticles (Ag NPs) on the surface of grafted phosphotungstate (denoted as PW12) Fe3O4@SiO2@mSiO2via a photoreduction deposition method. PW12 not only acts as a reducing agent and stabilizer for Ag NPs but also as a bridge to link Ag NPs and the SiO2 shell in the loading process. Its activity toward the photodegradation of methyl orange (MO) and photoreduction of Cr2O72- anions was evaluated. Experimental results showed that Fe3O4@SiO2@mSiO2-PW12/Ag with 5.3 wt% Ag loading and 18.65 wt% of PW12 exhibits the highest photocatalytic efficacy, and complete degradation of MO and 91.2% photoreduction of Cr(vi) were realized under simulated sunlight for 75 min, respectively. The enhanced catalytic activities of the composite are due to its high specific surface area, the synergistic effect among the components and the formation of a heterojunction of PW12/Ag. The possible enhanced photocatalytic mechanism is proposed. The catalyst is durable and can be easily recovered using a magnet for recycling without a significant loss of catalytic activity.Magnesium hydride (MgH2) is considered to be one of the most promising hydrogen storage materials owing to its safety profile, low cost and high hydrogen storage capacity. However, its slow kinetic performance and thermal stability limit the possibility of practical applications. Herein, it is confirmed that the hydrogen storage performance of MgH2 can be effectively improved via doping with a flake Ni nano-catalyst. According to experimental results, a MgH2 + 5 wt% Ni composite begins to dehydrogenate at almost 180 °C and could dehydrogenate 6.7 wt% within 3 min at 300 °C. After complete dehydrogenation, hydrogen can be absorbed below 50 °C, and 4.6 wt% H2 can be absorbed at 125 °C within 20 min at a hydrogen pressure of 3 MPa. In addition, the activation energies of MgH2 hydrogen absorption and dehydrogenation decreased by 28.03 and 71 kJ mol-1, respectively. Cycling stability testing showed that the hydrogen storage capacity decreases significantly in the first few cycles and decreases slightly after 10 cycles.