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关键词： REMOCVD   AlN   Pulse growth   Compound semiconductor   Plasma process  

摘要： AlN is an attractive semiconductor material due to its direct wide band gap, good thermal conductivity, high resistivity, high breakdown voltage, and thermal stability. AlN is often used as a nucleation layer for the heteroepitaxial growth of GaN on Si(1 1 1). Metal organic chemical vapor deposition (MOCVD) is a well-established means of epitaxial growth of III-nitrides in terms of production. To mitigate the challenges associated with conventional MOCVD, particularly the high growth temperatures and the use of toxic ammonia (NH₃) gas, we have developed the radical enhanced MOCVD (REMOCVD) technique. REMOCVD facilitates the low-temperature epitaxial growth of group-III nitride materials without NH₃, employing 60  MHz high-frequency plasma to increase plasma density and introducing a H₂/N₂ gas mixture into the discharge region to generate active nitrogen (N) radicals. We have used the pulse growth method by REMOCVD to grow AlN on Si(1 1 1), in which the trimethyl aluminium (TMA) pre-flow time and the successive nitridation time were optimized for the growth temperature of 600 °C. This optimization is essential since too much TMA leads to thick Al and less TMA leads to poor surface coverage from the viewpoint of the stoichiometry. This optimization has been performed by in-situ reflection high-energy electron diffraction (RHEED) and atomic force microscope (AFM) measurement. After optimization, one-pulsed cycle and 10-pulsed cycles of AlN growth were successfully performed on Si(1 1 1) to grow AlN layers.

关键词： Halogen ions   1-methylpyridinium halides   Non-covalent interactions   Single crystals   Theoretical study  

摘要：

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  Reported novel single crystals of 1-methylpyridinium halides for the first time.
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  Halogen ions significantly dictate the supramolecular architectures and packing.
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  Smaller halogens form shorter and stronger non-covalent interactions in crystals.
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  Theoretical study reveals synergistic effects driving crystal packing stability.
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  Findings guide the design of new functional materials and pharmaceuticals.

关键词： 17β-hydroxysteroid dehydrogenase type 1   HSD17B1   Breast cancer   Molecular dynamics   Inhibitors  

摘要：

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  Review of HSD17B1 inhibitors: potency, ADME optimization, and selectivity.
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  Overview of novel scaffolds and dual-inhibition strategies in five classes.
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  Structure–activity trends from in silico and MD studies linked to enzyme data.

关键词： Sphingosine kinase   Inhibitors   ATP competitive   Anti-tumor  

摘要：

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  Novel ATP-competitive inhibitors targeting SphK1/2 were identified.
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  9d selectively inhibited SphK1 and modulated Sph/S1P levels.
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  9d shows potent antitumor activity.
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  9d inhibits the proliferation of MC38 tumor cells in vitro and in vivo.
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  6a showed SphK2-selective inhibition with antiproliferative activity.

关键词： CTC   Sulfonamide   DFT   Docking   Antimicrobial activity  

摘要：

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  Novel DSBM-based charge-transfer complexes with bromanil and chloranil were synthesized.
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  Spectroscopic and thermal analyses confirmed stable 1:1 donor–acceptor complexes.
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  DFT/QTAIM calculations revealed significant charge-transfer and non-covalent interactions.
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  Molecular docking supported the enhanced biological interactions of the complexes.
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  Synthesized compounds exhibited strong antifungal activity against Aspergillus niger with an inhibition diameter of 90 mm.

关键词： PIM-1   Inhibitor   Non-orthosteric   Indole  

摘要：

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  Indole derived molecule 6 d is a non-orthosteric inhibitor of PIM-1 onco-protein.
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  In silico and in vitro experiments confirmed a non-orthosteric binding mode.
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  In silico studies identified a possible binding pocket for 6 d on the PIM-1 surface.
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  6 d exhibits significant anti-tumor properties in vivo.

关键词： 1,2,3-Triazole   CuAAC click chemistry   Type-2 diabetes   α-Glucosidase/DPP-4 inhibitors  

摘要：

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  Type-2 diabetes urgently requires novel therapeutic agents.
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  1,2,3-Triazoles are robust pharmacophores for enzyme targeting.
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  CuAAC is a powerful route enabling rapid access to diverse 1,2,3-triazole hybrids.
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  Para electron-withdrawing groups consistently enhance α-glucosidase inhibition.
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  α-Glucosidase is the predominant target, while DPP-4 inhibitors show nM-range potency.

关键词： Inhomogeneous Euler equations   Energy dissipation   Bounded variation   Bounded deformation   Normal traces  

摘要： This paper is concerned with the inhomogeneous incompressible Euler system. We establish a Duchon–Robert type approximation theorem for the distribution describing the local energy flux of bounded solutions. The velocity field is assumed to have bounded variation or bounded deformation with respect to the spatial variable. The density satisfies no-vacuum condition and has BV regularity in space, allowing for a system made by two immiscible fluids separated by a Lipschitz hypersurface. By means of a careful analysis of the traces along hypersufaces of bounded vector fields with measure divergence, we show that the dissipation does not give mass to hypersurfaces of codimension one, even if the velocity field, the density and the pressure have jumps. This feature is specific of incompressible models. As a consequence, we show that the dissipation measure vanishes if it is concentrated on a countably rectifiable set of space-time codimension one, even if this is dense. For instance, in the simplest case of a system made by two incompressible immiscible fluids with BV velocity, the dissipation measure vanishes as soon as the interface between the two fluids has (space-time) finite perimeter.

关键词： Sortase A   Triazole   Eglinton coupling   Click reaction   Enterococcus faecalis  

摘要：

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  A click chemistry approach for the generation of pharmaceutically relevant 1, 2, 3 triazole linked flavonols through azide alkyne cycloaddition, and biflavonoids connected via a 1, 3- diyne linkage using Eglinton coupling.
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  Compounds 6a, 6 g, 7a and 7b displayed strong interaction with Sortase A from Enterococcus faecalis.
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  Compounds 6a, 6 g, 7a and b were evaluated for DFT, and 6a showed higher reactivity and higher dipole moment.
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  Compound 6a & 7b showed a good binding energy, 6a with a stable ligand conformation throughout 100 ns trajectory.