An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The kernel polynomial method and the bond-order potential are two well-known linear scaling approaches in constructing interatomic potentials. They have been developed from different backgrounds in parallel, and the link between them has not been analyzed before. This Brief Report will demonstrate their close link by deriving the kernel polynomial method in the similar procedure that the analytic bond-order potential was constructed. An expression of bond order can also be derived from the kernel polynomial method; subsequently, the kernel polynomial method has a similar force expression as the analytic bond-order potential. Finally we will show that the kernel polynomial method, like the analytic bond-order potential, is also able to explain the structural trend across the nonmagnetic transition-metal series.
Lysine-specific demethylase1 (LSD1), an important class of histone demethylases, plays a crucial role in regulation of mammalian biology. The up-regulated LSD1 expression was frequently associated with progress and oncogenesis of multiple human cancers, including non-small cell lung cancer (NSCLC). Therefore, inhibition of LSD1 may provide an attractive strategy for cancer treatment. We investigated the effect of sanguinarine against lung cancer cells as a natural alkaloid LSD1 inhibitor.The inhibition properties of sanguinarine to the recombinant LSD1 were evaluated by a fluorescence-based method. Subsequently, assays such as viability, apoptosis, clonogenicity, wound healing, and transwell were performed on H1299 and H1975 cells after treatment with sanguinarine.Upon screening our in-house natural chemical library toward LSD1, we found that sanguinarine possessed a potent inhibitory effect against LSD1 with the IC50 value of 0.4 μM in a reversible manner. Molecular docking simulation suggested that sanguinarine may inactivate LSD1 by inserting into the binding pocket of LSD1 to compete with the FAD site. In H1299 and H1975 cells, sanguinarine inhibited the demethylation of LSD1, validating its cellular activity against the enzyme. Further studies showed that sanguinarine exhibited a strong capacity to suppress colony formation, inhibit migration and invasion, as well as induce apoptosis of H1299 and H1975 cells.Our findings present a new chemical scaffold for LSD1 inhibitors, and also provide new insight into the anti-NSCLC action of sanguinarine.
A Ru single-atom (Ru SA) catalyst supported on activated carbon was adopted to synthesize 3-pentanone with 83.3% selectivity via heterogeneous ethylene hydroformylation, while 52.1% ethane selectivity was obtained for Ru nanoparticles (Ru NPs).
Abstract The microreactor with two types of immobilized enzymes, exhibiting excellent orthogonal performance, represents an effective approach to counteract the reduced digestion efficiency resulting from the absence of a single enzyme cleavage site, thereby impacting protein identification. In this study, we developed a hydrophilic dual-enzyme microreactor characterized by rapid mass transfer and superior enzymatic activity. Initially, we selected KIT-6 molecular sieve as the carrier for the dual-IMER due to its three-dimensional network pore structure. Modification involved co-deposition of polyethyleneimine (PEI) and acrylamide (AM) as amine donors, along with dopamine to enhance material hydrophilicity. Remaining amino and double bond functional groups facilitated stepwise immobilization of trypsin and Glu-C. Digestion times for bovine serum albumin (BSA) and bovine hemoglobin (BHb) on the dual-IMER were significantly reduced compared to solution-based digestion (1 min vs. 36 h), resulting in improved sequence coverage (91.30% vs. 82.7% for BSA; 90.24% vs. 89.20% for BHb). Additionally, the dual-IMER demonstrated excellent durability, retaining 96.08% relative activity after 29 reuse cycles. Enhanced protein digestion efficiency can be attributed to several factors: (1) KIT-6’s large specific surface area, enabling higher enzyme loading capacity; (2) Its three-dimensional network pore structure, facilitating faster mass transfer and substance diffusion; (3) Orthogonality of trypsin and Glu-C enzyme cleavage sites; (4) The spatial effect introduced by the chain structure of PEI and glutaraldehyde’s spacing arm, reducing spatial hindrance and enhancing enzyme–substrate interactions; (5) Mild and stable enzyme immobilization. The KIT-6-based dual-IMER offers a promising technical tool for protein digestion, while the PDA/PEI/AM-KIT-6 platform holds potential for immobilizing other proteins or active substances.
Abstract The lithium dendrite, inducing short circuit and breaking solid electrolyte interphase (SEI) films, is deleterious to the stability of Li metal batteries due to the uncontrollable occurrence of miscellaneous stresses. In contrast to conventional suppression routes, herein a strategy is proposed via controlling SEI film broken regions to minimize releasing stress in terms of weaving lithium pits. Inspired by the principle of zippers, zipper‐like SEI films enable offering ordered pattern on the surface of Li anode via mechanical rolling. For the available cells, net‐like sewing/breaking patterns alternatively occur in Li plating/stripping. In the same electrolyte, a stable and dendrite‐free Li homogeneous growth is achieved.
Abstract A high cycling stability of dual‐ion batteries is greatly challenging, as the size required for inserting anions matches only insufficiently with the interlayer spacing of graphite which is often used as positive electrode. Herein, an activated expanded graphite (AEG) electrode is successfully prepared via KOH treatment. The loose structure of AEG accommodates the volume expansion caused by anion intercalation, and the large specific surface area facilitates the immersion of electrolyte ions to afford more energy density. Thus, the cycling stability is largely enhanced without losing capacity. Matching with activated carbon as negative electrode and an ionic liquid electrolyte, the assembled dual‐ion battery achieves an energy density of 43 Wh kg −1 at the power density of 756 W kg −1 within a working window of 0–3.6 V. Specifically, the energy density retains 83 % after 50 cycles. Such effective and low‐cost electrode optimization opens up a new route toward full enhancement on the cycling performance of positive electrodes for dual‐ion batteries.
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