Regulation of the Deposition Morphology of Inkjet-Printed Crystalline Materials via Polydopamine Functional Coatings for Highly Uniform and Electrically Conductive Patterns

We report a method to achieve highly uniform inkjet-printed silver nitrate (AgNO₃) and a reactive silver precursor patterns on rigid and flexible substrates functionalized with polydopamine (PDA) coatings. The printed AgNO₃ patterns on PDA-coated substrates (glass and polyethylene terephthalate (PET)) exhibit a narrow thickness distribution ranging between 0.9 and 1 μm in the line transverse direction and uniform deposition profiles in the line axial direction. The deposited reactive silver precursor patterns on PDA-functionalized substrates also show “dome-shaped” morphology without “edge-thickened” structure due to “coffee-stain” effect. We posit that the highly uniform functional ink deposits formed on PDA-coated substrates are attributable to the strong binding interaction between the abundant catecholamine moieties at the PDA surface and the metallic silver cations (Ag⁺ or Ag­(NH₃)²⁺) in the solutal inks. During printing of the ink rivulet and solvent evaporation, the substrate–liquid ink (S–L) interface is enriched with the silver-based cations and a solidification at the S/L interface is induced. The preferential solidification initiated at the S–L interface is further verified by the in situ visualization of the dynamic solidification process during solvent evaporation, and results suggest an enhanced crystal nucleation and growth localized at the S–L interface on PDA functionalized substrates. This interfacial interaction mediates solute transport in the liquid phase, resulting in the controlled enrichment of solute at the S–L interface and mitigated solute precipitation in both the contact line region and the liquid ink–vapor (L–V) interface due to evaporation. This mediated transport contributes to the final uniform solid deposition for both types of ink systems. This technique provides a complementary strategy for achieving highly uniform inkjet-printed crystalline structures, and can serve as an innovative foundation for high-precision additive delivery of functional materials

Data_Sheet_1_New insights into the genome and transmission of the microsporidian pathogen Nosema muscidifuracis.PDF

IntroductionNosema is a diverse genus of unicellular microsporidian parasites of insects and other arthropods. Nosema muscidifuracis infects parasitoid wasp species of Muscidifurax zaraptor and M. raptor (Hymenoptera: Pteromalidae), causing ~50% reduction in longevity and ~90% reduction in fecundity.Methods and ResultsHere, we report the first assembly of the N. muscidifuracis genome (14,397,169 bp in 28 contigs) of high continuity (contig N50 544.3 Kb) and completeness (BUSCO score 97.0%). A total of 2,782 protein-coding genes were annotated, with 66.2% of the genes having two copies and 24.0% of genes having three copies. These duplicated genes are highly similar, with a sequence identity of 99.3%. The complex pattern suggests extensive gene duplications and rearrangements across the genome. We annotated 57 rDNA loci, which are highly GC-rich (37%) in a GC-poor genome (25% genome average). Nosema-specific qPCR primer sets were designed based on 18S rDNA annotation as a diagnostic tool to determine its titer in host samples. We discovered high Nosema titers in Nosema-cured M. raptor and M. zaraptor using heat treatment in 2017 and 2019, suggesting that the remedy did not completely eliminate the Nosema infection. Cytogenetic analyses revealed heavy infections of N. muscidifuracis within the ovaries of M. raptor and M. zaraptor, consistent with the titer determined by qPCR and suggesting a heritable component of infection and per ovum vertical transmission.DiscussionThe parasitoids-Nosema system is laboratory tractable and, therefore, can serve as a model to inform future genome manipulations of Nosema-host system for investigations of Nosemosis.</p

Data_Sheet_2_New insights into the genome and transmission of the microsporidian pathogen Nosema muscidifuracis.PDF

IntroductionNosema is a diverse genus of unicellular microsporidian parasites of insects and other arthropods. Nosema muscidifuracis infects parasitoid wasp species of Muscidifurax zaraptor and M. raptor (Hymenoptera: Pteromalidae), causing ~50% reduction in longevity and ~90% reduction in fecundity.Methods and ResultsHere, we report the first assembly of the N. muscidifuracis genome (14,397,169 bp in 28 contigs) of high continuity (contig N50 544.3 Kb) and completeness (BUSCO score 97.0%). A total of 2,782 protein-coding genes were annotated, with 66.2% of the genes having two copies and 24.0% of genes having three copies. These duplicated genes are highly similar, with a sequence identity of 99.3%. The complex pattern suggests extensive gene duplications and rearrangements across the genome. We annotated 57 rDNA loci, which are highly GC-rich (37%) in a GC-poor genome (25% genome average). Nosema-specific qPCR primer sets were designed based on 18S rDNA annotation as a diagnostic tool to determine its titer in host samples. We discovered high Nosema titers in Nosema-cured M. raptor and M. zaraptor using heat treatment in 2017 and 2019, suggesting that the remedy did not completely eliminate the Nosema infection. Cytogenetic analyses revealed heavy infections of N. muscidifuracis within the ovaries of M. raptor and M. zaraptor, consistent with the titer determined by qPCR and suggesting a heritable component of infection and per ovum vertical transmission.DiscussionThe parasitoids-Nosema system is laboratory tractable and, therefore, can serve as a model to inform future genome manipulations of Nosema-host system for investigations of Nosemosis.</p

Molecular Modeling of Exquisitely Selective c‑Met Inhibitors through 3D-QSAR and Molecular Dynamics Simulations

c-Met has been considered as an attractive target for developing antitumor agents. The highly selective c-Met inhibitors provide invaluable opportunities for the combination with other therapies safely to achieve the optimal efficacy. In this work, a series of triazolopyrazine c-Met inhibitors with exquisitely selectivity were investigated using a combination of molecular docking, three-dimensional quantitative structure–activity relationship (3D-QSAR), and molecular dynamics simulation. Comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) models were developed to reveal the structural determinants for c-Met inhibition. Both models were validated to have high reliability and predictability, and contour map analysis suggested feature requirements for different substituents on the scaffold. It is worth noting that an important hydrogen bond rich region was identified in the unique narrow channel, which is distinct from other kinases. Molecular dynamics simulations and binding free energy calculations provided further support that suitable groups in this hydrogen bond rich region made great contributions to the binding of ligands. Moreover, hydrogen bonds with residues of the narrow channel were also indicated to be essential to improve the activity and selectivity. This study will facilitate the discovery and optimization of novel c-Met inhibitors with higher activity and selectivity

An Integrated Virtual Screening Approach for VEGFR‑2 Inhibitors

In recent years, various virtual screening (VS) tools have been developed, and many successful screening campaigns have been showcased. However, whether by conventional molecular docking or pharmacophore screening, the selection of virtual hits is based on the ranking of compounds by scoring functions or fit values, which remains the bottleneck of VS due to insufficient accuracy. As the limitations of individual methods persist, a comprehensive comparison and integration of different methods may provide insights into selecting suitable methods for VS. Here, we evaluated the performance of molecular docking, fingerprint-based 2D similarity and multicomplex pharmacophore in an individual and a combined manner, through a retrospective VS study on VEGFR-2 inhibitors. An integrated two-layer workflow was developed and validated through VS of VEGFR-2 inhibitors against the DUD-E database, which demonstrated improved VS performance through a ligand-based method ECFP_4, followed by molecular docking, and then a strict multicomplex pharmacophore. Through a retrospective comparison with six published papers, this integrated approach outperformed 43 out of 45 methods, indicating a great effectiveness. This kind of integrated VS approach can be extended to other targets for the screening and discovery of inhibitors

Additional file 2: of A metagenomic study of the gut microbiome in Behcet’s disease

Supplementary Figures. (PDF 975 kb

Additional file 1: of A metagenomic study of the gut microbiome in Behcet’s disease

Supplementary Tables. (XLSX 279 kb