Publications

This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-like and drug lead sets showed that >90% of molecules melt within [50,250]°C. The final model calculated an RMSE of less than 33 °C for molecules from this temperature interval, which is the most important for medicinal chemistry users. This performance was achieved using a consensus model that performed calculations to a significantly higher accuracy than the individual models. We found that compounds with reactive and unstable groups were overrepresented among outlying compounds. These compounds could decompose during storage or measurement, thus introducing experimental errors. While filtering the data by removing outliers generally increased the accuracy of individual models, it did not significantly affect the results of the consensus models. Three analyzed distance to models did not allow us to flag molecules, which had MP values fell outside the applicability domain of the model. We believe that this negative result and the public availability of data from this article will encourage future studies to develop better approaches to define the applicability domain of models. The final model, MP data, and identified reactive groups are available online at http://ochem.eu/article/55638.

Styrene-butadiene rubber (SBR) is a synthetic polymer primarily used in the tire industry, due to its good collaborative properties with additives and fillers. In the present work, we aim to synthesize an SBR composite reinforced with graphene oxide filler to be made biodegradable. In composite preparation, we fabricated styrene-butadiene rubber/graphene oxide/collagen (SBR/GO/COL) composites by adding a biodegradable biomolecule of elastin collagen fillers at 1.5 wt% and 2.5 wt%. Those prepared SBR/GO/COL composites, along with pure SBR and SBR/GO as control samples, were characterized using advanced analysis techniques, and their biodegradability was also evaluated. From microscopy examination results, the morphology of pure SBR had been improved after the addition of GO for SBR/GO composite by revealing a compact structure with a smoother surface. As for the SBR/GO/1.5COL sample, the 1.5 wt% COL filler was found to be effectively embedded in the SBR/GO matrix. However, the 2.5 wt% COL amount led to the formation of an aggregated structure in the SBR/GO/2.5COL sample due to the unreacted interface between COL filler and SBR/GO. The porosity had also been improved for SBR/GO/1.5COL sample, imparting it with a surface area suitable for tires in the automobile industry. From elemental analysis, the presence of nitrogen was detected for the collagen-filled SBR composite, proving the successful incorporation of collagen fibrils. The physicochemical analysis also detected a trace of graphene oxide and collagen functional groups in the SBR composite. In addition, the thermal analysis revealed those collagen-filled composites had stable heat tolerance behavior, which is suitably used in extreme weather conditions. Moreover, the SBR/GO/1.5COL sample exhibited good characteristics in both mechanical and biodegradable properties. Thus, the product of SBR/GO/1.5COL could be regarded as a promising composite for green tires in the auto industry in the future.

The C3-symmetry ionic polymer PPyTri has been designed with multi-walled carbon nanotubes (MWCNTs) or graphene nanoplatelets (GNPs) and studied as an ultrasensitive electrochemical sensor for trace Hg(II) detection. The synthesis approach incorporated attaching three pyridinium cationic components with chloride anions to the triazine core. The precursors, BPy, were synthesized using a condensation process involving 4-pyridine carboxaldehyde and focused nicotinic hydrazide. The polymer PPyTri was further modified with either MWCNTs or GNPs. The resulting ionic polymer PPyTri and its fabricated nanocomposites were characterized using infrared (IR), nuclear magnetic resonance (NMR), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and powder X-ray diffraction (XRD). The analysis revealed that both the polymer and its nanocomposites have semi-crystalline structures. The electroactivity of the designed nanocomposites toward Hg + 2 ions revealed that among the nanocomposites and bare copolymer, the glassy carbon electrode (GCE) adapted with the PPyTri GNPs-5% exhibited the greatest current response over a wide range of Hg + 2 concentrations. The nanocomposite-modified electrode presented an excellent sensitivity of 83.33 µAµM - 1 cm - 2, a low detection limit of 0.033 nM, and a linear dynamic range of 0.1 nM to 0.01 mM (R2 = 0.9945).

3D porous hierarchical Cu2S microsponges (HCMs) constructed from 2D ultrathin active nanosheets (∼1.5 nm) with nearly 99% exposed (111) facets are fabricated by a simple hydrothermal route. The as-prepared HCMs possess an improved visible-light-harvesting ability, high surface area, low electron–hole recombination, and excellent photocatalytic activity for phenol degradation under visible light irradiation. As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.

(<italic>E</italic>)-<italic>N</italic>′-(2-Nitrobenzylidene)-benzenesulfonohydrazide was prepared from 2-nitrobenzaldehyde and benzenesulfonylhydrazine by using a condensation method and applied as a selective As³⁺sensor.

It is of significant importance to develop effective non-noble-metal catalysts for hydrogen evolution electrocatalysis under basic conditions. In this study, we demonstrate the facile construction of a Ni₂P-CeO₂ interface based on the central point that low-temperature phosphidation of the NiO-CeO₂ precursor only converts NiO into Ni₂P selectively. The resulting Ni₂P-CeO₂ nanosheet array on Ti mesh behaves as a durable catalyst for alkaline hydrogen evolution reaction (HER) electrocatalysis, and it can reach 20 mA cm^-2 at an overpotential of 84 mV in 1.0 M KOH, outperforming all reported Ni phosphide HER catalysts. Density functional theory calculations reveal that the Ni₂P-CeO₂ interface can promote water dissociation and optimize hydrogen adsorption free energy.