Insights into the antifungal mechanism of Bacillus subtilis cyclic lipopeptide iturin A mediated by potassium ion channel.

Fungal infections pose severe and potentially lethal threats to plant, animal, and human health. Ergosterol has served as the primary target for developing antifungal medications. However, many antifungal drugs remain highly toxic to humans due to similarity in cell membrane composition between fungal and animal cells. Iturin A, lipopeptide produced by Bacillus subtilis, efficiently inhibit various fungi, but demonstrated safety in oral administration, indicating the existence of targets different from ergosterol. To pinpoint the exact antifungal target of iturin A, we used homologous recombination to knock out and overexpress erg3, a key gene in ergosterol synthesis. Saccharomyces cerevisiae and Aspergillus carbonarius were transformed using the LiAc/SS-DNNPEG and Agrobacterium-mediated transformation (AMT), respectively. Surprisingly, increasing ergosterol content did not augment antifungal activity. Furthermore, iturin A's antifungal activity against S. cerevisiae was reduced while it pre-incubation with voltage-gated potassium (Kv) channel inhibitor, indicating that Kv activation was responsible for cell death. Iturin A was found to activate the Kv protein, stimulating K+ efflux from cell. In vitro tests confirmed interaction between iturin A and Kv protein. This study highlights Kv as one of the precise targets of iturin A in its antifungal activity, offering a novel target for the development of antifungal medications.

Substantial Energy Band Modulation of Semiconducting Hexagonal GaTe Quantum Wells by Layer Thickness and Mirror Twin Boundaries.

Exploring emerging two-dimensional (2D) van der Waals (vdW) semiconducting materials and precisely tuning their electronic properties at the atomic level have long been recognized as crucial issues for developing their high-end electronic and optoelectronic applications. As a III-VI semiconductor, ultrathin layered hexagonal GaTe (h-GaTe) remains unexplored in terms of its intrinsic electronic properties and band engineering strategies. Herein, we report the successful synthesis of ultrathin h-GaTe layers on a selected graphene/SiC(0001) substrate, via molecular beam epitaxy (MBE). The widely tunable quasiparticle band gaps (∼2.60-1.55 eV), as well as the vdW quantum well states (QWSs) that can be strictly counted by the layer numbers, are well characterized by onsite scanning tunneling microscopy/spectroscopy (STM/STS), and their origins are clearly addressed by density functional theory (DFT) calculations. More intriguingly, distinctive 8|8E and 4|4P (Ga) mirror twin boundaries (MTBs) are identified in the ultrathin h-GaTe flakes, which can induce decreased band gaps and prominent p-doping effects. This work should deepen our understanding on the electronic tunability of 2D III-VI semiconductors by thickness control and line defect engineering, which may hold promise for fabricating atomic-scale vertical and lateral homojunctions toward ultrascaled electronics and optoelectronics.

Patient's Healthy-Limb Motion Characteristic-Based Assist-As-Needed Control Strategy for Upper-Limb Rehabilitation Robots.

The implementation of a progressive rehabilitation training model to promote patients' motivation efforts can greatly restore damaged central nervous system function in patients. Patients' active engagement can be effectively stimulated by assist-as-needed (AAN) robot rehabilitation training. However, its application in robotic therapy has been hindered by a simple determination method of robot-assisted torque which focuses on the evaluation of only the affected limb's movement ability. Moreover, the expected effect of assistance depends on the designer and deviates from the patient's expectations, and its applicability to different patients is deficient. In this study, we propose a control method with personalized treatment features based on the idea of estimating and mapping the stiffness of the patient's healthy limb. This control method comprises an interactive control module in the task-oriented space based on the quantitative evaluation of motion needs and an inner-loop position control module for the pneumatic swing cylinder in the joint space. An upper-limb endpoint stiffness estimation model was constructed, and a parameter identification algorithm was designed. The upper limb endpoint stiffness which characterizes the patient's ability to complete training movements was obtained by collecting surface electromyographic (sEMG) signals and human-robot interaction forces during patient movement. Then, the motor needs of the affected limb when completing the same movement were quantified based on the performance of the healthy limb. A stiffness-mapping algorithm was designed to dynamically adjust the rehabilitation training trajectory and auxiliary force of the robot based on the actual movement ability of the affected limb, achieving AAN control. Experimental studies were conducted on a self-developed pneumatic upper limb rehabilitation robot, and the results showed that the proposed AAN control method could effectively estimate the patient's movement needs and achieve progressive rehabilitation training. This rehabilitation training robot that simulates the movement characteristics of the patient's healthy limb drives the affected limb, making the intensity of the rehabilitation training task more in line with the patient's pre-morbid limb-use habits and also beneficial for the consistency of bilateral limb movements.

Stoichiometry-Tunable Synthesis and Magnetic Property Exploration of Two-Dimensional Chromium Selenides.

Emerging 2D chromium-based dichalcogenides (CrXn (X = S, Se, Te; 0 < n ≤ 2)) have provoked enormous interests due to their abundant structures, intriguing electronic and magnetic properties, excellent environmental stability, and great application potentials in next generation electronics and spintronics devices. Achieving stoichiometry-controlled synthesis of 2D CrXn is of paramount significance for such envisioned investigations. Herein, we report the stoichiometry-controlled syntheses of 2D chromium selenide (CrxSey) materials (rhombohedral Cr2Se3 and monoclinic Cr3Se4) via a Cr-self-intercalation route by designing two typical chemical vapor deposition (CVD) strategies. We have also clarified the different growth mechanisms, distinct chemical compositions, and crystal structures of the two type materials. Intriguingly, we reveal that the ultrathin Cr2Se3 nanosheets exhibit a metallic feature, while the Cr3Se4 nanosheets present a transition from p-type semiconductor to metal upon increasing the flake thickness. Moreover, we have also uncovered the ferromagnetic properties of 2D Cr2Se3 and Cr3Se4 below ∼70 K and ∼270 K, respectively. Briefly, this research should promote the stoichiometric-ratio controllable syntheses of 2D magnetic materials, and the property explorations toward next generation spintronics and magneto-optoelectronics related applications.

Identification and Validation of Magnolol Biosynthesis Genes in Magnolia officinalis.

Bacterial infections pose a significant risk to human health. Magnolol, derived from Magnolia officinalis, exhibits potent antibacterial properties. Synthetic biology offers a promising approach to manufacture such natural compounds. However, the plant-based biosynthesis of magnolol remains obscure, and the lack of identification of critical genes hampers its synthetic production. In this study, we have proposed a one-step conversion of magnolol from chavicol using laccase. After leveraging 20 transcriptomes from diverse parts of M. officinalis, transcripts were assembled, enriching genome annotation. Upon integrating this dataset with current genomic information, we could identify 30 laccase enzymes. From two potential gene clusters associated with magnolol production, highly expressed genes were subjected to functional analysis. In vitro experiments confirmed MoLAC14 as a pivotal enzyme in magnolol synthesis. Improvements in the thermal stability of MoLAC14 were achieved through selective mutations, where E345P, G377P, H347F, E346C, and E346F notably enhanced stability. By conducting alanine scanning, the essential residues in MoLAC14 were identified, and the L532A mutation further boosted magnolol production to an unprecedented level of 148.83 mg/L. Our findings not only elucidated the key enzymes for chavicol to magnolol conversion, but also laid the groundwork for synthetic biology-driven magnolol production, thereby providing valuable insights into M. officinalis biology and comparative plant science.

A Hole-Selective Self-Assembled Monolayer for Both Efficient Perovskite and Organic Solar Cells.

Self-assembled monolayers (SAMs) emerging as promising hole-selective layers (HSLs) are advantageous for facile processability, low cost, and minimal material consumption in the fabrication of both perovskite solar cells (PSCs) and organic solar cells (OSCs). However, owing to the different nature between perovskites and organic semiconductors, few SAMs were reported to effectively accommodate both PSCs and OSCs at the same time. In this regard, a universally applicable SAM that can accommodate both perovskites and organic semiconductors could be desirable for simplifying cell manufacturing, especially from an industrial perspective. In this work, we designed a SAM, TDPA-Cl by introducing chlorinated phenothiazine as the headgroup and linking with anchor phosphonic acid through a butyl chain. The resulting dense SAM was carefully characterized in terms of molecular bonding, surface morphology, and packing density, and its functions in OSCs and PSCs were discussed from the aspects of interactions with the absorber layer, energy level alignment, and charge-selective dipoles. The PM6:Y6-based OSCs with TDPA-Cl SAM as the HSL showed a superior performance to those with PEDOT:PSS. Furthermore, the universality was proved with an efficiency of 17.4% in the D18:Y6 system. In PSCs, the TDPA-Cl-based devices delivered a better performance of 22.4% than the PTAA-based devices (20.8%) with improved processability and reproducibility. This work represents a SAM with reasonably good compromise between the differing requirements of OSCs and PSCs.

Identification and Optimization of more Efficient Olivetolic Acid Synthases.

Introduction: Olivetolic acid (OLA) is a key intermediate in cannabidiol (CBD) synthesis, and cannabinoids are important neuroactive drugs. However, the catalytic activity of olivetolic acid synthase (OLS), the key enzyme involved in OLA biosynthesis, remains low and its catalytic mechanism is unclear. Materials and Methods: In this study, we conducted a scrupulous screening of the pivotal rate-limiting enzyme and analyzed its amino acid sites that are critical to enzyme activity as validated by experiments. Results: Through stringent enzyme screening, we pinpointed a highly active OLS sequence, OLS4. Then, we narrowed down three critical amino acid sites (I258, D198, E196) that significantly influence the OLS activity. Conclusions: Our findings laid the groundwork for the efficient biosynthesis of OLA, and thereby facilitate the biosynthesis of CBD.

Effecting mechanisms of iron-rich sludge on ash fusion characteristics of coal with high ash fusion temperature under reducing atmosphere.

Co-gasification is crucial for large-scale clean conversion of coal and sludge. In this study, the effects of municipal sewage sludge (MSS, Fe2O3:48.11 %) and pharmaceutical sewage sludge (PSS, Fe2O3: 67.80 %) on ash fusion temperature (AFT) of high AFT Xiangyuan coal (XY) were explored using an AFT analysis, X-ray fluorescence spectrometry, X-ray diffraction, scanning electronic microscopy, and thermodynamics FactSage calculation. The results showed that when MSS or PSS ash mass ratios reached 20 % or 16 % (for XY mixtures, the mass ratio of MSS or PSS should be >5.81 wt% or 5.07 wt%), respectively, the AFT met the requirement of liquid-slag discharge for entrained-flow bed gasification. Under a reducing atmosphere (6:4, CO/CO2, volume ratio), Fe2+ destroyed the bridging-oxygen bonds in the network structure and generated low melting-point (MP) hercynite (FeAl2O4). This resulted in the AFT decreases in the XY mixtures with the additions of PSS or MSS. Meanwhile, the high calcium content (CaO: 13.40 %) easily reacted with Al2O3 and SiO2 and formed anorthite (CaAl2SiO8), which inhibited high-MP mullite formation and decreased the mixed XY AFT. With the increasing SS mass ratio, the surface of the ash sample and thermodynamic FactSage calculation were in good agreement with the experimental results.

Structural Dynamics Descriptors for Metal Halide Perovskites.

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature. Understanding the local and average structures continues to be challenging for both modeling and experiments. Here, we report the quantitative analysis of structural dynamics in time and space from molecular dynamics simulations of perovskite crystals. The compact descriptors provided cover a wide variety of structural properties, including octahedral tilting and distortion, local lattice parameters, molecular orientations, as well as their spatial correlation. To validate our methods, we have trained a machine learning force field (MLFF) for methylammonium lead bromide (CH3NH3PbBr3) using an on-the-fly training approach with Gaussian process regression. The known stable phases are reproduced, and we find an additional symmetry-breaking effect in the cubic and tetragonal phases close to the phase-transition temperature. To test the implementation for large trajectories, we also apply it to 69,120 atom simulations for CsPbI3 based on an MLFF developed using the atomic cluster expansion formalism. The structural dynamics descriptors and Python toolkit are general to perovskites and readily transferable to more complex compositions.

Correction: Lone pair driven anisotropy in antimony chalcogenide semiconductors.

Correction for 'Lone pair driven anisotropy in antimony chalcogenide semiconductors' by Xinwei Wang et al., Phys. Chem. Chem. Phys., 2022, 24, 7195-7202, https://doi.org/10.1039/D1CP05373F.

Natural Language Processing Applications for Computer-Aided Diagnosis in Oncology.

In the era of big data, text-based medical data, such as electronic health records (EHR) and electronic medical records (EMR), are growing rapidly. EHR and EMR are collected from patients to record their basic information, lab tests, vital signs, clinical notes, and reports. EHR and EMR contain the helpful information to assist oncologists in computer-aided diagnosis and decision making. However, it is time consuming for doctors to extract the valuable information they need and analyze the information from the EHR and EMR data. Recently, more and more research works have applied natural language processing (NLP) techniques, i.e., rule-based, machine learning-based, and deep learning-based techniques, on the EHR and EMR data for computer-aided diagnosis in oncology. The objective of this review is to narratively review the recent progress in the area of NLP applications for computer-aided diagnosis in oncology. Moreover, we intend to reduce the research gap between artificial intelligence (AI) experts and clinical specialists to design better NLP applications. We originally identified 295 articles from the three electronic databases: PubMed, Google Scholar, and ACL Anthology; then, we removed the duplicated papers and manually screened the irrelevant papers based on the content of the abstract; finally, we included a total of 23 articles after the screening process of the literature review. Furthermore, we provided an in-depth analysis and categorized these studies into seven cancer types: breast cancer, lung cancer, liver cancer, prostate cancer, pancreatic cancer, colorectal cancer, and brain tumors. Additionally, we identified the current limitations of NLP applications on supporting the clinical practices and we suggest some promising future research directions in this paper.

[Effects of Isorhapontigenin on Lipopolysaccharide-Induced Acute Lung Injury in Mice].

Objective To investigate the effect and mechanism of isorhapontigenin (ISO) in the protection of mice from the lipopolysaccharide (LPS)-induced acute lung injury (ALI). Methods RAW264.7 cells were cultured in vitro with different concentrations of ISO and the viability of the cells was measured by CCK-8 assay.Further,RAW264.7 cells were induced with 200 ng/ml LPS and then treated with ISO and the autophagy inhibitor 3-methyladenine (3-MA).Western blotting was employed to determine the expression of inflammatory cytokines [interleukin (IL)-1ß,IL-6,tumor necrosis factor-α (TNF-α),P65,phospho-P56 (p-P65),IκB,phospho-IκB (p-IκB),inducible nitric oxide synthase (iNOS),cyclooxygenase-2 (COX-2),and high mobility group box-1 (HMGB1)] and autophagy markers (LC3Ⅱ/Ⅰ,Beclin1,and P62).The reactive oxygen species (ROS) production of the cells was measured with the DCFH-DA probe.The mouse model of ALI was established by intraperitoneal injection of LPS (15 mg/kg).The pathological changes of the lung tissue were observed via HE staining.The expression of inflammatory cytokines and autophagy markers in the lung tissue was determined by Western blotting and the content of ROS in bronchoalveolar lavage fluid (BALF) by flow cytometry. Results ISO down-regulated the expression of IL-1ß,IL-6,TNF-α,iNOS,COX-2,and HMGB1 and inhibited the ROS production in the LPS-induced RAW264.7 cells (all P<0.05).Furthermore,it promoted the expression of LC3Ⅱ/Ⅰ and Beclin1 and inhibited the expression of P62,thereby activating autophagy (all P<0.05).However,the addition of 3-MA up-regulated the expression of p-P65/P65,p-IκB,iNOS,COX-2,and HMGB1,down-regulated that of IκB (all P<0.001),and promote the production of ROS.ISO mitigated the pathological changes in the lung tissue of ALI mice.It down-regulated the expression of p-P65/P65,p-IκB,iNOS,COX-2,and HMGB1 and up-regulated that of IκB in the lung tissue (all P<0.001) and decreased the ROS production in BALF.However,such protective effect was reversed by 3-MA. Conclusion ISO may induce autophagy of macrophages to protect mice from LPS-induced ALI.

Transfer and evolution of structured polarization in a double-V atomic system.

We numerically investigate the transfer of optical information from a vector-vortex control beam to an unstructured probe beam, as mediated by an atomic vapour. The right and left circular components of these beams drive the atomic transitions of a double-V system, with the atoms acting as a spatially varying circular birefringent medium. Modeling the propagation of the light fields, we find that, for short distances, the vectorial light structure is transferred from the control field to the probe. However, for larger propagation lengths, diffraction causes the circular components of the probe field to spatially separate. We model this system for the D1 line of cold rubidium atoms and demonstrate that four wave mixing can lead to correlations between the optical polarization structure and the diffraction of light, generating coupled dynamics of the internal and external degrees of freedom.

Lone pair driven anisotropy in antimony chalcogenide semiconductors.

Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these materials is their anisotropic crystal structures, which are composed of quasi-one-dimensional (1D) [Sb4X6]n ribbons. The interaction between ribbons has been reported to be van der Waals (vdW) in nature and Sb2X3 are thus commonly classified in the literature as 1D semiconductors. However, based on first-principles calculations, here we show that inter-ribbon interactions are present in Sb2X3 beyond the vdW regime. The origin of the anisotropic structures is related to the stereochemical activity of the Sb 5s lone pair according to electronic structure analysis. The impacts of structural anisotropy on the electronic, dielectric and optical properties relevant to solar cells are further examined, including the presence of higher dimensional Fermi surfaces for charge carrier transport. Our study provides guidelines for optimising the performance of Sb2X3-based photovoltaics via device structuring based on the underlying crystal anisotropy.

Middle Meningeal Artery Embolization for the Treatment of Bilateral Chronic Subdural Hematoma.

Background: Bilateral chronic subdural hematoma (bCSDH) is a frequent condition commonly linked to the need for retreatment; however, the reason for this high retreatment rate remains unclear. The middle meningeal artery (MMA) was found to have a relationship with the occurrence and development of chronic subdural hematomas. This study examines a possible method to reduce bCSDH recurrence using bilateral MMA embolization combined with bilateral burr-hole drainage. Materials and Methods: Ten patients with bCSDH who underwent bilateral MMA embolization combined with bilateral burr-hole drainage at our hospital between June 2018 and May 2020, were retrospectively analyzed. Patients' clinical information, prognoses, imaging results, as well as surgical results were documented and analyzed. Results: Ten patients were diagnosed with bCSDH with no comorbid brain diseases. They underwent bilateral MMA embolization combined with bilateral burr-hole drainage. We embolized the MMA immediately before burr hole drainage successfully and employed angiography to validate these results. All the patients attained relief of symptoms without adverse events, and no re-expansion or relapse was reported in the follow-up computed tomography. Conclusion: Bilateral MMA embolization combined with bilateral burr-hole drainage is an available treatment for patients with bCSDH and may have the potential for preventing recurrence.

Evolutionary exploration of polytypism in lead halide perovskites.

The regular ABX3 cubic perovskite structure is composed of close-packed AX3 layers stacked along the 〈111〉 axis. An equivalent hexagonal close-packed network can also be formed, in addition to a series of intermediate polytype sequences. Internally, these correspond to combinations of face- and corner-sharing octahedral chains that can dramatically alter the physical properties of the material. Here, we assess the thermodynamics of polytypism in CsPbI3 and CsPbBr3. The total energies obtained from density functional theory are used to paramaterize an axial Ising-type model Hamiltonian that includes linear and cubic correlation terms of the pseudo-spin. A genetic algorithm is built to explore the polytype phase space that grows exponentially with the number of layers. The ground-state structures of CsPbX3 polytypes are analysed to identify features of polytypism such as the distinct arrangements of layers and symmetry forbidden sequences. A number of polytypes with low ordering energies (around thermal energy at room temperature) are predicted, which could form distinct phases or appear as stacking faults within perovskite grains.

Secondary Bonding Channel Design Induces Intercalation Pseudocapacitance toward Ultrahigh-Capacity and High-Rate Organic Electrodes.

Organic electrode materials have shown extraordinary promise for green and sustainable electrochemical energy storage devices, but usually suffer from low specific capacity and poor rate capability, which is largely caused by inactive components and diffusion-controlled Li+ intercalation. Herein, high-rate Li+ intercalation pseudocapacitance in organic molecular crystals is achieved through introducing weak secondary bonding channels, far exceeding their theoretical capacity based on redox chemistry at functional groups. The authors' combined experimentally electrochemical characterization with first-principles calculations show that the heterocyclic organic molecule 2,2'-bipyridine-4,4'-dicarboxylic acid (BPDCA) crystal permits a four-electron redox reaction at conventional CO and CN groups and a six-electron intercalation pseudocapacitance along conjugated alkene hydrogen bonding channels (H2 NC5 H⋯OC(OH)) and heterocyclic aromatic stacking channels (C5 H3 N⋯NH3 C5 ). The BPDCA electrode delivers an ultrahigh reversible capacity of 1206 mAh g-1 at 0.5 A g-1 and an exceptional rate capability. A 4.8 V high-energy/power-density BPDCA anode-based hybrid Li-ion capacitor is thus realized. This work opens a new avenue for developing organic intercalation pseudocapacitive materials via secondary bonding structure design.