Articles

Capsid proteins (CPs) of various icosahedral and rod-shaped viruses exhibit structural diversity and tunability as well as application in smart hybrid nanoparticles, however, the potential of CPs of filamentous plant viruses remains underexplored. Here, the authors exploit the structure-based design of CP from potato virus Y to tune the shape, size, RNA encapsidation ability, symmetry, stability, and surface functionalization of nanoparticles.

Descriptor design in catalyst informatics necessitates adequate prior knowledge for delving into unknown territories, particularly when confronted with limited data, thus presenting a logical contradiction. Here, the authors report a technique for automatic feature engineering that works on small catalyst datasets without reliance on pre-existing knowledge about the target catalysis.

High resolution force measurements of molecules on surfaces using non-contact atomic force microscopy are typically performed at cryogenic temperatures. Here, the authors outline a reliable protocol for acquiring three-dimensional force map data at room temperature, demonstrating such capabilities on isolated cobalt phthalocyanine molecules and islands of C60 molecules.

Inositol requiring enzyme 1 (IRE1) is a conserved protein kinase involved in the endoplasmic reticulum secretory pathway, however, IRE1 from S. cerevisiae and human show opposite responses to flavonoid quercetins. Here, the authors apply in silico and in vitro approaches to reveal the different binding modes of quercetins on IRE1, providing molecular insight into their opposite effects on S. cerevisiae and humans.

Pyrroles are an important scaffold in medicinal chemistry with various bioactivities; however, the selective chemical halogenation of pyrroles remains challenging. Here, the authors develop an enzymatic site-selective chlorination of pyrrolic heterocycles by a flavin-dependent halogenase PrnC and apply it to the chemoenzymatic synthesis of a chlorinated analogue of the fungicide Fludioxonil.

Peptide-based coacervates display interesting properties for biomedical applications, however, the link between peptide structure and coacervate material properties remains unclear. Here, the authors report a direct correlation between the primary and secondary structures of the peptides and the viscoelastic properties of the coacervates.

Sulfatinib is a multi-target angio-immuno kinase inhibitor for treating neuroendocrine tumors, selectively targeting FGFR1 and CSF-1R. Here, the authors elucidate the molecular mechanisms behind its binding and kinase selectivity, highlighting interactions with a hydrophobic pocket for FGFR selectivity, and rotatory flexibility to potentially overcome CSF-1R^T663I gatekeeper mutation.

Colloidal nanocrystals find applications from electronics to catalysis and biological sensors, but their complex surface structures are challenging to explore. Here, the authors use graphene liquid cell transmission electron microscopy to show that solubilized platinum crystals of less than 3 nm in size have individual, ordered cores surrounded by mobile surface atoms.

Dual asymmetric catalysis is powerful for the synthesis of multi-stereocenter molecules, however, the integration of dual catalysts remains challenging due to the intrinsic deactivation of dual-species and extrinsic conflict of reaction conditions. Here, the authors develop a compartmental and thermoresponsive poly(N-isopropylacrylamide)-hydrogel-supported bifunctional catalyst to overcome these challenges.

Natural products are a rich source of lead compounds in drug discovery. Here, the authors report the discovery and synthesis of five nitrogenous polycyclic polyprenylated acylphloroglucinols named hyperelanitriles A–D and hyperelamine A from the plant Hypericum elatoides with anti-inflammatory activity against lipopolysaccharides-activated nitric oxide production.

Conversion of methane to methanol via methanol derivatives such as methyl bisulfate (MBS) allows to achieve high selectivity and yield, but separating MBS from oxidizing agents such as sulfuric acid is an energy-intense step. Here, the authors eliminate the need for separation of MBS from sulfuric acid by replacing the former with methyl trifluoroacetate, which is subsequently hydrolyzed into high-purity methanol.

Metal–organic frameworks functionalized with photoresponsive molecules are of interest as materials with photoswitchable electronic properties, but designing such MOFs remains challenging. Here, the authors use in silico molecular design to explore photoswitchable MOF candidates that incorporate spiropyran photoswitches at controlled positions and with defined intermolecular distances and orientations.

Understanding the atomic dynamics of active catalyst sites is crucial for the precise optimization of catalyst performance. Here, the authors employ operando XAFS and DRIFTS to study the dynamics of the mobility of platinum and copper dopants in bimetallic and trimetallic gold nanoclusters supported on ceria, using the water-gas shift process as a model reaction.

Angucyclines are a class of natural products that harbor unusual structural rearrangements through B- or C-ring cleavage of their tetracyclic backbone, however, the enzymes leading to C-ring cleavage remain poorly understood. Here, the authors use targeted gene deletion and complementation as well as metabolomics to study the function of putative oxygenases involved in lugdunomycin biosynthesis, and reveal their potential roles towards C-ring cleavage.

The water surface has recently proven to be an effective platform for the synthesis of large-area two-dimensional polymers with high crystallinity. Here, the authors report the on-water synthesis of a crystalline monolayer 2D polyimide, as well as its incorporation into organic–inorganic hybrid van der Waals heterostructures that display significant charge transfer and high electron mobility.

Nucleophilic addition reactions of propargyl cations can result in diverse synthetically useful compounds, however, dehydrative propargylation through α-alkyl-propargyl cations remains challenging. Here, the authors utilize a highly oxophilic indium cation to generate α-alkyl-propargyl cations from secondary alcohols and apply them to S_N1-propargylation.

Human interleukin-10 (IL-10) is known to be an immunosuppressive cytokine for anti-inflammation, however, IL-10 can enable the evasion of tumor cells through immunosuppression of the host immune system. Here, the authors develop an IL-10 inhibitory peptide, NK20a, that displays anticancer effects, and show that its conjugation with chemotherapeutic gold nanoparticles enhances their anticancer efficacy.

Feedstock properties play a crucial role in thermal conversion processes for power generation, fuel production, or chemical synthesis, but understanding the influence of these many properties on treatment performance is a complex task. Here, a series of van Krevelen diagrams were generated to illustrate the impact of H/C and O/C ratios of feedstock on the products obtained from six commonly used thermochemical processes.

Protein hydration shells play an important role in protein function, however, regulation of the hydration shell remains underexplored. Here, the authors use small-angle scattering (SAS) data in solution as a protein-specific probe, quantitatively compare SAS data with explicit-solvent SAS prediction by molecular simulations, and reveal the effect of protein charge and geometric shape on the hydration shell.

Single atom catalysts dispersed on a surface demonstrate great promise for a variety of catalytic reactions, but their aggregation leads to a degradation of catalytic activity. Here, the authors use quantum mechanical calculations to study the catalytic activity of Cu adatoms stabilized with N-heterocyclic carbenes (NHCs) on a Cu(100) surface, finding that NHC-decoration significantly reduces the energy barriers to electrocatalytic CO hydrogenation and C–C coupling.