Notes

Basalt-Hosted Microbe Areas from the Subsurface of the Young Volcanic Isle associated with Surtsey, Iceland.
By employing the contemporary B2PLYP(D3)/6-311+G**//B3LYP/6-31+G* method of quantum chemistry, we unraveled the mechanism of a recently discovered cascade assembly of N-phenyl-2,5-dimethylpyrrole from one molecule of aniline and three molecules of acetylene activated by KOH/DMSO and KOBu t /DMSO superbase systems. Selleckchem Aminocaproic For the established mechanism, we compare and analyze the activity of these two superbases. The reaction is found to be activated by the interaction of aniline with acetylene, and the barrier associated with this interaction turns out to be the limiting one. Another barrier close in value to the limiting one is found along the cascade assembly pathway and relates to ethynylation of N-but-3-yn-2-yl-aniline by the ethynide ion. The cascade reaction turns out to be selective with respect to propyne-allene rearrangements. The alternative mechanism of N-phenyl-2,5-dimethylpyrrole self-assembly, which involves a preliminary stage of acetylene oligomerization, is shown to be kinetically less favorable.The unprecedented NHC-catalyzed [4 + 2] annulation of α-bromoenals with dioxopyrrolidines is described. This protocol features broad substrate scope and allows rapid assembly of α-alkylidene-δ-lactones in good to high yields with excellent enantioselectivities. Notably, this process includes α-regioselective activation of azolium dienolate intermediates, which has not yet been reported.Hierarchically three-dimensional (3D) micro-nanostructures have promising applications in multifarious fields. Herein, we report a general strategy, that is, in situ catalysis process, for fabrication of nitrogen-doped carbon nanotube (NCNT) arrays on one-dimensional (1D) nitrogen-doped carbon (NC) skeletons. The NCNT arrays branch out from the 1D NC surfaces, resulting in the formation of hierarchically 3D micro-nanostructures. The strategy is involved in the pyrolysis of M-precursor (M = Fe, Co, and Ni) nanowires with the assistance of dicyandiamide. During the synthesis process, the metal components in the precursors serve as catalysts for growing NCNTs, while dicyandiamide provides carbon and nitrogen sources. With the ongoing reaction, the NCNTs were catalytically grown and branched out from 1D NC skeletons. Through the strategy, three kinds of hierarchically 3D structures with encapsulated Fe/Fe3C, Co, and Ni nanoparticles, respectively, were fabricated successfully. As functional materials for attenuating electromagnetic wave energy, these hierarchically 3D structures exhibit satisfactory performances even at a low matching thickness, exceeding most of the carbon-based materials. Typically, the minimal reflection losses of the 3D structures can reach -10.0 dB even as the matching thickness is in the range of 1.4-2.0 mm. Experimental results demonstrate that the excellent attenuation properties toward electromagnetic wave energy are relative to high conduction loss at a low frequency and high dielectric relaxations at a high frequency as well as better impedance matching with the input impedance of the free space. Our method presented here opens a general way for the development of hierarchically 3D carbon-based micro-nanostructures for their practical applications.Bacterial glycosyltransferases of the GT51 family are key enzymes in bacterial cell wall synthesis. Inhibiting cell wall synthesis is a very effective approach for development of antibiotics, as this can lead to either bacteriostatic or bactericidal effects. Even though the existence of this family has been known for over 50 years, only one potent inhibitor exists, which is an analog of the lipid IV product and derived from a natural product. Drug development focused on bacterial transglycosylase has been hampered due to little being know about its structure and reaction mechanism. In this study, Staphylococcus aureus monoglycosyltransferase was investigated at an atomistic level using computational methods. Classical molecular dynamics simulations were used to reveal information about the large-scale dynamics of the enzyme-substrate complex and the importance of magnesium in structure and function of the protein, while mixed mode quantum mechanics/molecular mechanics calculations unveiled a novel hypothesis for the reaction mechanism. From these results, we present a new model for the binding mode of lipid II and the reaction mechanism of the GT51 glycosyltransferases. A metal-bound hydroxide catalyzed reaction mechanism yields an estimated free energy barrier of 16.1 ± 1.0 kcal/mol, which is in line with experimental values. The importance of divalent cations is also further discussed. These findings could significantly aid targeted drug design, particularly the efficient development of transition state analogues as potential inhibitors for the GT51 glycosyltransferases.A highly efficient electrophilic oxyselenation of propargylic amines with diselenides and CO2 under atmospheric pressure promoted by copper/DTBP is reported. Various biologically important selenyl 2-oxazolidinones were produced in moderate to excellent yields. The developed method features a broad substrate scope, easy scalability, and mild reaction conditions.Human African trypanosomiasis (HAT), or sleeping sickness, is caused by the protozoan parasite Trypanosoma brucei and transmitted through the bite of infected tsetse flies. The disease is considered fatal if left untreated. To identify new chemotypes against Trypanosoma brucei, previously we identified 797 potent kinase-targeting inhibitors grouped into 59 clusters plus 53 singleton compounds with at least 100-fold selectivity over HepG2 cells. From this set of hits, a cluster of diaminopurine-derived compounds was identified. Herein, we report our medicinal chemistry investigation involving the exploration of structure-activity and structure-property relationships around one of the high-throughput screening (HTS) hits, N2-(thiophen-3-yl)-N6-(2,2,2-trifluoroethyl)-9H-purine-2,6-diamine (1, NEU-1106). This work led to the identification of a potent lead compound (4aa, NEU-4854) with improved in vitro absorption, distribution, metabolism, and excretion (ADME) properties, which was progressed into proof-of-concept translation of in vitro antiparasitic activity to in vivo efficacy.
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