High-Capacity Molecular Scale Conversion Anode Enabled by Hybridizing Cluster-Type Framework of High Loading with Amino-Functionalized Graphene

Exploring high-capacity anodes with multielectron reaction, sufficient charge/mass transfer, and suppressed volume expansion is highly desired. The open frameworks consisting of independent structure units, which possess conversion reaction potentiality, can meet these demands and show advantages over routine insertion-type open frameworks with at most one-electron transfer or conversion materials with compact ligand linkage. Here, we report a class of electrochemically stable cluster-like polyoxometalates (POMs) as such open framework anodes. Their high loading and low solubility are enabled by Al- or Si-driven polymerization and hybridization with positively charged graphene, which immobilizes polyanions of POMs and improves their electric contact. Al-based POM composite (NAM–EDAG) for Li-storage achieves a high reversible capacity above 1000 mAh g^–1 and tolerates a long-term cycling with more than 1100 cycles and a current density up to 20 A g^–1. A six-electron conversion reaction occurring at molecular scale and the consequent optimized distribution of products benefiting from original open framework are also responsible for the high electroactivity. POM-based open frameworks give inspiration for exploring advanced, less soluble (or insoluble) framework materials made up of electroactive molecule or cluster moieties for Li- and Na-storage

Tetragonal Tungsten Bronze Framework as Potential Anode for Na-Ion Batteries

Na-ion batteries (NIBs) are becoming more promising owing to potentially better rate performance than Li-ion batteries apart from resource abundance. However, activation of Na-storage electrochemistry remarkably depends on the modification or expansion of existing structure prototypes by adjusting the substituent and linkage of their ligand moieties or the redox transition metals. Recently the natural existence of mineral phases has inspired us to explore more plentiful artificial analogues, most of which possess open framework properties. Here for the first time we propose a novel bronze phase (tetragonal tungsten bronze, TTB) of oxyfluoride (KNb₂O₅F) as a potential NIB anode. This tunnel-type open framework is achieved by equimolar KF doping into T-Nb₂O₅ with K and F as channel supporter and ligand substituent, respectively. The improvement of intrinsic conductivity and near-zero strain sodiation enable a highly reversible capacity even by employing undecorated samples of less surface defects. Reduction of Nb⁵⁺ may cause a uniform precipitation of fine NbO₂ nanoparticles around larger solidated KNb₂O₅F

GRELinker: A Graph-Based Generative Model for Molecular Linker Design with Reinforcement and Curriculum Learning

Fragment-based drug discovery (FBDD) is widely used in drug design. One useful strategy in FBDD is designing linkers for linking fragments to optimize their molecular properties. In the current study, we present a novel generative fragment linking model, GRELinker, which utilizes a gated-graph neural network combined with reinforcement and curriculum learning to generate molecules with desirable attributes. The model has been shown to be efficient in multiple tasks, including controlling log P, optimizing synthesizability or predicted bioactivity of compounds, and generating molecules with high 3D similarity but low 2D similarity to the lead compound. Specifically, our model outperforms the previously reported reinforcement learning (RL) built-in method DRlinker on these benchmark tasks. Moreover, GRELinker has been successfully used in an actual FBDD case to generate optimized molecules with enhanced affinities by employing the docking score as the scoring function in RL. Besides, the implementation of curriculum learning in our framework enables the generation of structurally complex linkers more efficiently. These results demonstrate the benefits and feasibility of GRELinker in linker design for molecular optimization and drug discovery

Novel Perovskite Solar Cell Architecture Featuring Efficient Light Capture and Ultrafast Carrier Extraction

A new perovskite solar cell (PSC) structure with a functionalized interface between perovskite and a hole transport material has been proposed in this report. The short circuit current density of PSC was notably enhanced with the novel architecture (with an increase of 8.7%), and a power conversion efficiency (PCE) of 16.93% was achieved. With the increased perovskite/hole conductor interface, hysteresis suppression was observed. The advantages of this structure in light-harvesting efficiency, trap density, and carrier separation rate were proved by various characterization and analysis studies. It is noteworthy that a PCE of 14.67% was achieved with poly­(3-hexyl-thiophene), which to our knowledge is the highest performing PSC based on this material

The characteristics of patients with HCC.

<p>Cell invasion assay of Huh7 cells (A) or HepG2 cells (B) after miR-150-5p overexpression or miR-150-5p plus MMP14 overexpression. Data are shown as the mean ± SD based on at least three independent experiments (C). *<i>p</i><0.05.</p><p>The characteristics of patients with HCC.</p

miR-150-5p Inhibits Hepatoma Cell Migration and Invasion by Targeting MMP14

<div><p>Hepatocellular carcinoma (HCC) is one of the leading causes of cancer-related mortality worldwide. Despite progress in diagnostics and treatment of HCC, its prognosis remains poor because the molecular mechanisms underlying hepatocarcinogenesis are not well understood. In the study, we focused on identifying the role of miRNAs in HCC progression. miRNA microarray was used to analyze the differentially expressed miRNAs, and the results were validated by qPCR. We found that the miR-150-5p expression is down-regulated in HCC tissues compared with pair non-tumor tissues. miR-150-5p expression is also decreased in metastatic cancer tissues compared with pair primary tissues, indicating that miR-150-5p may be involved in HCC metastasis. Functionally, miR-150-5p inhibition significantly promotes hepatoma cell migration and invasion, whereas miR-150-5p overexpression suppresses cancer cell migration and invasion <i>in</i><i>vitro</i>. The matrix metalloproteinase 14 (MMP14) is identified as a new target gene of miR-150-5p. miR-150-5p markedly inhibits MMP14 expression in hepatoma cells, and miR-150-5p expression is negative correlation with MMP14 expression <i>in</i><i>vivo</i>. More important, re-expression of MMP14 in hepatoma cells partially reverses the effect of miR-150-5p in inhibiting cell invasion.</p></div

The characteristics of patients with HCC.

<p>Cell invasion assay of Huh7 cells (A) or HepG2 cells (B) after miR-150-5p overexpression or miR-150-5p plus MMP14 overexpression. Data are shown as the mean ± SD based on at least three independent experiments (C). *<i>p</i><0.05.</p><p>The characteristics of patients with HCC.</p

miR-150-5p directly targets MMP14.

<p>(A) Schematic representation of the miR-150-5p site in MMP14 3′-UTR. (B) The 3′UTR reporter assay was carried out in HepG2 cells overexpressed with miR-150-5p. pGL3-MMP14-3′-UTR-WT or pGL3-MMP14-3′-UTR-Mutation was co-transfected with pRL-TK. Luciferase assays were performed 48 h after transfection. Firefly luciferase activity was standardized to Renilla luciferase control. *<i>p</i><0.05. (C and D) Western blot analysis for endogenous MMP14 protein level after miR-150-5p overexpression in hepatoma cells. (E) Western blot analysis for endogenous MMP14 protein level after miR-150-5p inhibition in hepatoma cells. miR-150-5p-inh, miR-150-5p inhibitor. (F) A significant negative correlation between miR-150-5p and MMP14 expression <i>in</i><i>vivo</i> (<i>r</i>² = 0.15389 <i>p</i> = 0.0019).</p

miR-150-5p knockdown promotes hepatoma cell migration and invasion.

<p>(A) Quantitative RT-PCR analysis of miR-150-5p expression after miR-150-5p inhibitor treatment in Huh7 and SMMC 7721 cells. * <i>p</i><0.05. (B and C) Cell migration assay of Huh7 cells (B) or HepG2 cell (C) after miR-150-5p knockdown for 48 h. (D and E) Cell invasion assay of Huh7 cells after miR-150-5p knockdown. Data are shown as the mean ± SD based on at least three independent experiments. *<i>p</i><0.05. (F) Incidence and number of visible metastases per lung in each cohort following subcutaneous inoculation. *<i>p</i><0.05.</p