Managing Pb-Related Imperfections via Rationally Designed Aniline Derivative with Bilateral Cyano and Acetyl Groups as Lewis Base for High-Efficiency Perovskite Solar Cells Exceeding 24.

Pb-related imperfections (surface or halide vacancy induced uncoordinated Pb2+, Pb-I antisite, and Pb2+ vacancy defects) of the ionic crystal perovskite film seriously restrict the photovoltaic performance of perovskite solar cells (PSCs). Here, an aniline derivative N-(4-cyanophenyl)acetamide (CAL) is rationally designed, incorporating bilateral functional sites of cyano and acetyl groups, acting as Lewis base molecule for managing the Pb-related imperfections in perovskite surface through post-treatment. Theoretical calculation and experimental verification together proved the reduced defect density, improved crystallinity, and inhibited ion migration in the CAL-modified perovskite. Precisely, cyano as a side group and acetyl as another side group can both coordinate with Pb2+ for its low electrostatic potential energy. Further, the aniline core and the π-π conjugate structure in the benzene ring of the ligand tend to form a dimer to improve the mobility for carrier transportation and collection. The strategy demonstrates a champion PCE of 24.35% for the air-processed PSCs with over 1200 hours of maximum power point tracking (MPPT) stability. This study presents a comprehensive approach to overcoming the current Pb-related imperfections induced limitations in PSCs, paving the way for their integration into mainstream solar technologies.

Synchronous Regulation Strategy of Pyrrolidinium Thiocyanate Enables Efficient Perovskite Solar Cells and Self-Powered Photodetectors.

Developing inventive approaches to control crystallization and suppress trap defects in perovskite films is crucial for achieving efficient perovskite photovoltaics. Here, a synchronous regulation strategy is developed that involves the infusion of a zwitterionic ionic liquid additive, pyrrolidinium thiocyanate (PySCN), into the perovskite precursor to optimize the subsequent crystallization and defects. PySCN modification not only orchestrates the crystallization process but also deftly addresses trap defects in perovskite films. Within this, SCN- compensates for positively charged defects, while Py+ plays the role of passivating negatively charged defects. Based on the vacuum flash evaporation without anti-solvent, the air-processed perovskite solar cells (PSCs) with PySCN modification can achieve an extraordinary champion efficiency of 22.46% (0.1 cm2) and 21.15% (1.0 cm2) with exceptional stability surpassing 1200 h. Further, the self-powered photodetector goes above and beyond, showcasing an ultra-low dark current of 2.13 × 10-10 A·cm-2, a specific detection rate of 6.12 × 1013 Jones, and an expansive linear dynamic range reaching an astonishing 122.49 dB. PySCN modification not only signifies high efficiency but also ushers in a new era for crystallization regulation, promising a transformative impact on the optoelectronic performance of perovskite-based devices.

Mutagenetic analysis of the biosynthetic pathway of tetramate bripiodionen bearing 3-(2H-pyran-2-ylidene)pyrrolidine-2,4-dione skeleton.

BACKGROUND: Natural tetramates are a family of hybrid polyketides bearing tetramic acid (pyrrolidine-2,4-dione) moiety exhibiting a broad range of bioactivities. Biosynthesis of tetramates in microorganisms is normally directed by hybrid polyketide synthase (PKS) and nonribosomal peptide synthetase (NRPS) machineries, which form the tetramic acid ring by recruiting trans- or cis-acting thioesterase-like Dieckmann cyclase in bacteria. There are a group of tetramates with unique skeleton of 3-(2H-pyran-2-ylidene)pyrrolidine-2,4-dione, which remain to be investigated for their biosynthetic logics. RESULTS: Herein, the tetramate type compounds bripiodionen (BPD) and its new analog, featuring the rare skeleton of 3-(2H-pyran-2-ylidene)pyrrolidine-2,4-dione, were discovered from the sponge symbiotic bacterial Streptomyces reniochalinae LHW50302. Gene deletion and mutant complementation revealed the production of BPDs being correlated with a PKS-NRPS biosynthetic gene cluster (BGC), in which a Dieckmann cyclase gene bpdE was identified by sit-directed mutations. According to bioinformatic analysis, the tetramic acid moiety of BPDs should be formed on an atypical NRPS module constituted by two discrete proteins, including the C (condensation)-A (adenylation)-T (thiolation) domains of BpdC and the A-T domains of BpdD. Further site-directed mutagenetic analysis confirmed the natural silence of the A domain in BpdC and the functional necessities of the two T domains, therefore suggesting that an unusual aminoacyl transthiolation should occur between the T domains of two NRPS subunits. Additionally, characterization of a LuxR type regulator gene led to seven- to eight-fold increasement of BPDs production. The study presents the first biosynthesis case of the natural molecule with 3-(2H-pyran-2-ylidene)pyrrolidine-2,4-dione skeleton. Genomic mining using BpdD as probe reveals that the aminoacyl transthiolation between separate NRPS subunits should occur in a certain population of NRPSs in nature.

Extension of a biotic ligand model for predicting the toxicity of neodymium to wheat: The effects of pH, Ca2+ and Mg2.

The damage excessive neodymium (Nd) causes to animals and plants should not be underestimated. However, there is little research on the impact of pH and associated ions on the toxicity of Nd. Here, a biotic ligand model (BLM) was expanded to predict the effects of pH and chief anions on the toxic impact of Nd on wheat root elongation in a simulated soil solution. The results suggested that Nd3+ and NdOH2+ were the major ions causing phytotoxicity to wheat roots at pH values of 4.5-7.0. The Nd toxicity decreased as the activities of H+, Ca2+, and Mg2+ increased but not when the activities of K+ and Na+ increased. The results indicated that H+, Ca2+, and Mg2+ competed with Nd for binding sites. An extended BLM was developed to consider the effects of pH, H+, Ca2+, and Mg2+, and the following stability constants were obtained: logKNdBL = 2.51, logKNdOHBL = 3.90, logKHBL = 4.01, logKCaBL = 2.43, and logKMgBL = 2.70. The results demonstrated that the BLM could predict the Nd toxicity well while considering the competition of H+, Ca2+, Mg2+ and the toxic species Nd3+ and NdOH2+ for binding sites.

Rationally Tailoring Chiral Molecules to Minimize Interfacial Energy Loss Enables Efficient and Stable Perovskite Solar Cells Using Vacuum Flash Technology.

Facing the defects and energy barrier at the interface of perovskite solar cells, we propose a chiral molecule engineering strategy to simultaneously heal interfacial defects and regulate interfacial energy band alignment. S-ibuprofen (S-IBU), R-ibuprofen (R-IBU), and racemic ibuprofen (rac-IBU) are used to post-treat perovskite films. rac-IBU molecules possess the strongest anchoring on the surface of perovskites among all chiral molecules, translating into the best defect passivation effect. The hydrophobic isobutyl group and benzene ring could increase the film moisture resistance ability. Due to reduced interfacial defects and interfacial energy barrier, rac-IBU enables efficient devices with a maximum efficiency exceeding 24% based on vacuum flash technology without antisolvents. The encapsulated rac-IBU-modified device could maintain 90% of its initial performance after 1040 h of continuous maximum power point tracking. This work provides a feasible route to minimize interfacial nonradiative recombination losses by controlling spatial conformation via rational chiral molecule engineering.

Biomechanism of abnormal stress on promoting osteoarthritis of temporomandibular joint through Piezo1 ion channel.

OBJECTIVE: This study aimed to investigate whether flow fluid shear stress (FFSS)-mediated signal transduction affects the function of Piezo1 ion channel in chondrocyte and to further explore the role of mechanical overloading in development of temporomandibular joint osteoarthritis (TMJ OA). METHODS: Immunohistochemical staining was used to determine the expression of Piezo1 in TMJ OA tissue collected from rat unilateral anterior crossbite (UAC) models. Chondrocytes harvested from normal adult SD rats were treated with FFSS (0, 4, 8, 12 dyn/cm2) in vitro. Immunofluorescent staining, real-time polymerase chain reaction, western blotting, flow cytometry and phalloidin assay were performed to detect the changes of cellular morphology as well as the expression of Piezo1 and certain pro-inflammatory and degradative factors in chondrocyte. RESULTS: Immunohistochemical analysis revealed that significantly increased Piezo1 expression was associated with UAC stimulation (p < .05). As applied FFSS escalated (4, 8 and 12 dyn/cm2), the expression levels of Piezo1, ADAMTS-5, MMP-13 and Col-X gradually increased, compared with the non-FFSS group (p < .05). Administering Piezo1 ion channel inhibitor to chondrocytes beforehand, it was observed that expression of ADAMTS-5, MMP-13 and Col-X was substantially decreased following FFSS treatment (p < .05) and the effect of cytoskeletal thinning was counteracted. The activated Piezo1 ion channel enhanced intracellular Ca2+ excess in chondrocytes during abnormal mechanical stimulation and the increased intracellular Ca2+ thinned the cytoskeleton of F-actin. CONCLUSIONS: Mechanical overloading activates Piezo1 ion channel to promote pro-inflammation and degradation and to increase Ca2+ concentration in chondrocyte, which may eventually result in TMJ OA.

[Study on mechanism of Aconitum pendulum in treating rheumatoid arthritis based on toxicity efficacy evaluation and metabonomics].

The study aims to investigate the effects and potential mechanism of raw and processed Aconitum pendulum Busch on rheumatoid arthritis(RA) and analyze their toxicity attenuating and efficacy retaining effects. The bovine type Ⅱ collagen-induced arthritis(CIA) rat model was established. The weight, cardiac index, immune organ index, and arthritis index of the rats were recorded and calculated after administration. ELISA was used to measure the expressions of creatine kinase(CK), cardiac troponin T(cTnT), and multiple factors. The pathological morphological changes in heart tissue and ankle joint tissue were observed by hematoxylin-eosin staining. Connexin 43(Cx43) expression in the hearts of CIA rats was detected via immunohistochemical method. The levels of endogenous metabolites in the serum of CIA rats were detected by UPLC-Q-TOF-MS. Potential biomarkers were screened, and related metabolic pathways were analyzed. The results showed that raw A. pendulum could induce local myocardial fiber degeneration and necrosis, increase the cardiac index, decrease the average positive area of Cx43 expression significantly, and increase the expressions of CK and cTnT in cardiac tissue of rats. Meanwhile, raw A. pendulum could decrease the immune organ index, interleukin-6(IL-6), and other inflammatory cytokine contents in the serum and improve the damaged synovium and joint surface of CIA rats, with toxicity and efficacy coexisting. The Zanba stir-fired A. pendulum could reduce the index of arthritis, immune organ index, and content of IL-6 and inflammatory cytokines in serum and improve damaged synovium and joint surface of CIA rats with no obvious cardiac toxicity, showing significant toxicity attenuating and efficacy retaining effects. A total of 19 potential biomarkers of raw A. pendulum and Zanba stir-fired A. pendulum against RA were screened by serum metabolomics, including glycerophospholipid metabolism, glycine, serine, and threonine metabolism, arginine and proline metabolism, and steroid hormone synthesis. In conclusion, Xizang medicine A. pendulum is preventive and curative for RA. Raw A. pendulum has certain cardiotoxicity, and Zanba stir-fired A. pendulum has significant toxicity attenuating and efficacy retaining effects. The anti-RA mechanism may be related to the regulation of glycerophospholipid and amino acid metabolism.

Molecular Synergistic Passivation for Efficient Perovskite Solar Cells and Self-Powered Photodetectors.

The interface between the perovskite and electron-transporting material is often treated for defect passivation to improve the photovoltaic performance of devices. A facile 4-Acetamidobenzoic acid (containing an acetamido, a carboxyl, and a benzene ring)-based molecular synergistic passivation (MSP) strategy is developed here to engineer the SnOx /perovskite interface, in which dense SnOx are prepared using an E-beam evaporation technology while the perovskite is deposited with vacuum flash evaporation deposition method. MSP engineering can synergistically passivate defects at the SnOx /perovskite interface by coordinating with Sn4+ and Pb2+ with functional group CO in the acetamido and carboxyl. The optimized solar cell devices can achieve the highest efficiency of 22.51% based on E-Beam deposited SnOx and 23.29% based on solution-processed SnO2 , respectively, accompanied by excellent stability exceeding 3000 h. Further, the self-powered photodetectors exhibit a remarkably low dark current of 5.22 × 10-9  A cm-2 , a response of 0.53 A W-1 at zero bias, a detection limit of 1.3 × 1013  Jones, and a linear dynamic range up to 80.4 dB. This work proposes a molecular synergistic passivation strategy to enhance the efficiency and responsivity of solar cells and self-powered photodetectors.

Stage-specific dual function: EZH2 regulates human erythropoiesis by eliciting histone and non-histone methylation.

Enhancer of zeste homolog 2 (EZH2) is the lysine methyltransferase of polycomb repressive complex 2 (PRC2) that catalyzes H3K27 tri-methylation. Aberrant expression and loss-of-function mutations of EZH2 have been demonstrated to be tightly associated with the pathogenesis of various myeloid malignancies characterized by ineffective erythropoiesis, such as myelodysplastic syndrome (MDS). However, the function and mechanism of EZH2 in human erythropoiesis still remains largely unknown. Here, we demonstrated that EZH2 regulates human erythropoiesis in a stage-specific, dual-function manner by catalyzing histone and non-histone methylation. During the early erythropoiesis, EZH2 deficiency caused cell cycle arrest in the G1 phase, which impaired cell growth and differentiation. Chromatin immunoprecipitation sequencing and RNA sequencing discovered that EZH2 knockdown caused a reduction of H3K27me3 and upregulation of cell cycle proteindependent kinase inhibitors. In contrast, EZH2 deficiency led to the generation of abnormal nuclear cells and impaired enucleation during the terminal erythropoiesis. Interestingly, EZH2 deficiency downregulated the methylation of HSP70 by directly interacting with HSP70. RNA-sequencing analysis revealed that the expression of AURKB was significantly downregulated in response to EZH2 deficiency. Furthermore, treatment with an AURKB inhibitor and small hairpin RNAmediated AURKB knockdown also led to nuclear malformation and decreased enucleation efficiency. These findings strongly suggest that EZH2 regulates terminal erythropoiesis through a HSP70 methylation-AURKB axis. Our findings have implications for improved understanding of ineffective erythropoiesis with EZH2 dysfunction.

Improvement in CO2 Capture of Polyamine with Micro-Interfacial System.

Polyamines have emerged as a promising class of CO2 absorbents due to their remarkable sequestration capacity. However, their potential industrial application as aqueous absorbents is significantly hindered by a low regeneration efficiency and high energy consumption. To address these issues, this study investigates the use of triethylenetetramine (TETA) and ethylene glycol (EG) to develop a nonaqueous absorbent. The incorporation of EG enhances absorption performance and reduces the regeneration energy needed for TETA, whereas the high viscosity of the absorbent impedes absorption rate, amine efficiency, and regeneration efficiency. In order to enhance CO2 capture, micron-sized reaction units (SiO2@TETA-EG) were developed by encapsulating TETA solution with nanosilica. The SiO2@TETA-EG composite exhibits a large specific surface area (99 m2/g), with a porous shell structure and improved fluidity, which effectively counteracts the negative effects caused by high viscosity. Notably, SiO2@TETA-EG indicates a noticeably higher apparent rate constant of 4.29 min-1 at 323.2 K compared to the TETA-EG solution. Furthermore, SiO2@TETA-EG displays a 28.4% boost in regeneration efficiency while maintaining favorable stability in pore size and shape after regeneration.

Cognitive impairment and factors influencing depression in adolescents with suicidal and self-injury behaviors: a cross-sectional study.

BACKGROUND: Non-suicidal self-injury (NSSI) and suicide attempts (SAs) by adolescent patients with depression have become serious public health problems. There is still insufficient research evidence on the effects of NSSI and SAs on neurocognitive functioning in adolescents. Cognitive function alterations may be associated with SAs and self-injury. NSSI and SAs have different influencing factors. METHODS: Participants were recruited from outpatient clinics and included 142 adolescent patients with depression (12-18 years old). This cohort included the SAs group (n = 52), NSSI group (n = 65), and depression without SAs/NSSI control group (n = 25). All participants underwent a clinical interview and neuropsychological assessment for group comparisons, and post-hoc tests were performed. Finally, partial correlation analysis was used to explore factors related to changes in cognitive function. RESULTS: The SAs group performed significantly worse than the control group in executive function and working memory. The depression score was directly proportional to the executive function of the SAs group, whereas cognitive functioning in the NSSI group was associated with borderline traits and rumination. CONCLUSIONS: These findings suggest that impairment of executive function and working memory may be a common pattern in adolescent depressed patients with SAs. However, borderline traits and rumination may be indicative of NSSI but not SAs.

Design, synthesis, and biological evaluation of pyrido[2,3-d]pyrimidine and thieno[2,3-d]pyrimidine derivatives as novel EGFRL858R/T790M inhibitors.

EGFR mutations have been identified in 20,000 reported NSCLC (non-small cell lung cancer) samples, and exon 19 deletions and L858R mutations at position 21, known as "classical" mutations, account for 85-90% of the total EGFR (epidermal growth factor receptor) mutations. In this paper, two series of EGFR kinase inhibitors were designed and synthesised. Among them, compound B1 showed an IC50 value of 13 nM for kinase inhibitory activity against EGFRL858R/T790M and more than 76-fold selectivity for EGFRWT. Furthermore, in an in vitro anti-tumour activity test, compound B1 showed an effective anti-proliferation activity against H1975 cells with an IC50 value of 0.087 µΜ. We also verified the mechanism of action of compound B1 as a selective inhibitor of EGFRL858R/T790M by cell migration assay and apoptosis assay.

A pilot investigation of condylar position and asymmetry in patients with unilateral posterior scissors-bite malocclusion based on three-dimensional reconstructive imaging technique.

OBJECTIVE: Unilateral posterior scissors-bite (uPSB) malocclusion is common clinically. This study aimed to investigate the condylar morphological alterations and condyle-fossa relationship in patients with uPSB, through cone beam computed tomography (CBCT) and three-dimensional reconstructive imaging technique. METHODS: A retrospective study was designed to comparatively analyze 95 patients with uPSB between July 2016 and December 2021. They were divided into three subgroups: 12 to 20, 21 to 30, and ≥ 31 years, according the age distribution. The morphological parameters regarding condyle, fossa, and joint space after three-dimensional reconstruction were measured and analyzed by a series of digital software. SPSS 26.0 software package was performed for statistical analysis on data sets, using paired t-test, one-way analysis of variance, Wilcoxon signed-rank sun test, Kruskal-Wallis H test, and Bonferroni correction. RESULTS: The condylar volume (CV) of scissors-bite side was greater than that of the non-scissors-bite side (CV A = 1740.68 ± 559.80 mm3 > CV N = 1662.25 ± 524.88 mm3, P = 0.027). So was the condylar superficial area (CSA) (CSA A = 818.71 ± 186.82 mm2 > CSA N = 792.63 ± 173.44 mm2, P = 0.030), and the superior joint space (SJS) [SJS A = 2.46 (1.61, 3.68) mm) > SJS N = 2.01 (1.55, 2.87) mm), P = 0.018], and the anterior joint space (AJS) (AJS A = 3.94 ± 1.46 mm > AJS N = 3.57 ± 1.30 mm, P = 0.017). The constituent ratios of the different parts of the bilateral condyles were 23% on the posterior slope, 21% on the top, 20% on the anterior slope, 19% on the lateral slope and 17% on the medial slope, respectively. CONCLUSION: Due to long-term abnormal occlusion of uPSB, the pathological bite force in temporomandibular joint would cause changes in the shape of the condyle. Among them, CV, CSA, SJS and AJS had significant changes in the scissors-bite status, which has the greatest damage to the posterior slope of the condyloid process.

Benzothieno[3,2-b]thiophene-Based Noncovalent Conformational Lock Achieves Perovskite Solar Cells with Efficiency over 24.

Organic semiconductors with noncovalently conformational locks (OSNCs) are promising building blocks for hole-transporting materials (HTMs). However, lack of satisfied neighboring building blocks negatively impacts the optoelectronic properties of OSNCs-based HTMs and imperils the stability of perovskite solar cells (PSCs). To address this limitation, we introduce the benzothieno[3,2-b]thiophene (BTT) to construct a new OSNC, and the resulting HTM ZS13 shows improved intermolecular charge extraction/transport properties, proper energy level, efficient surface passivation effect. Consequently, the champion devices based on doped ZS13 yield an efficiency of 24.39 % and 20.95 % for aperture areas of 0.1 and 1.01 cm2 , respectively. Furthermore, ZS13 shows good thermal stability and the capability of inhibiting I- ion migration, thus, leading to enhanced device stability. The success in neighboring-group engineering can triggered a strong interest in developing thienoacene-based OSNCs toward efficient and stable PSCs.

Correction: Metal-free oxidative synthesis of benzimidazole compounds by dehydrogenative coupling of diamines and alcohols.

Correction for 'Metal-free oxidative synthesis of benzimidazole compounds by dehydrogenative coupling of diamines and alcohols' by Jiaming Hu et al., Org. Biomol. Chem., 2022, DOI: 10.1039/d2ob00165a.

Metal-free oxidative synthesis of benzimidazole compounds by dehydrogenative coupling of diamines and alcohols.

We report a novel metal-free synthesis of benzimidazole compounds by dehydrogenative coupling of diamines and alcohols. Using NHPI as a nonmetallic catalyst combined with molecular oxygen or air as the oxidant, this transformation represents a widely applicable protocol to N-heterocycles, such as benzimidazoles, benzothiophenes, benzooxazoles and quinazolines. Flow microreactors operating under optimized conditions enabled this reaction with higher efficiency, and the total residence time was 30 min compared with the batch bubbling reactor (10 h). Moreover, a possible reaction mechanism is proposed according to the control experiments.

Effects of resilience on impulsivity, cognition and depression during protracted withdrawal among Chinese male methamphetamine users.

BACKGROUND: Methamphetamine (METH) dependence is a complex and dynamic public health problem. Long-term abuse of METH can increase numerous risks of mental and physical problems. Currently, the methods to reduce METH dependence and improve the withdrawal symptoms are limited and ineffective. Resilience is seen as a multidimensional and dynamic capability to recover or bounce back from stressful events and is also generally considered as a protective factor against mental dysfunction. METHODS: One hundred thirty-four males with METH dependence were consecutively recruited from Huanglong Compulsory Isolated Detoxification Center between 2019 and 2021, of whom 112 were into the group. The Connor-Davidson Resilience Scale (CD-RISC), Self-rating depression scale (SDS), Self-rating anxiety scale (SAS), Barratt Impulsiveness Scale-11(BIS-11), and the Repeatable Battery for the Assessment of Neuropsychological Status (Rbans) were used to evaluate resilience, depression, anxiety, impulsivity, and cognition respectively. RESULTS: The results mainly indicated that high resilience group showed lower SDS, SAS and BIS-11 scores than low resilience group (all p < 0.05). Besides, the total scores of Rbans were higher in high resilience groups than low resilience group (both p < 0.05). Moreover, linear regression results showed that resilience may be influenced by the scores of SDS and SAS. CONCLUSIONS: Resilience is negatively correlated with impulsivity and depression. Besides, it is also positively associated with cognitive function. Drug users with higher resilience may have a strong ability to mobilize psychological resources to create a good psychological environment, which may have a positive effect on the relief or improvement of symptoms.

Investigating and modeling the toxicity of arsenate on wheat root elongation: Assessing the effects of pH, sulfate and phosphate.

Excessive arsenic in soil and groundwater will not only seriously affect the growth of plants, but also endanger human health through the food chain. However, there are few studies on the effects of metalloid speciation and anion competition on the toxicity of arsenate [As(Ⅴ)]. To investigate the effects of accompanying anions and pH on the toxicity of As(Ⅴ) on wheat root elongation, wheat roots were exposed to the concentrations of As(Ⅴ) in the solution ranged from 0 to 500 mM and different levels of pH (4.5-8.0) and different accompanying anions (H2PO4-, SO42-, NO3- and Cl-) for five days. The root length of wheat was measured and the biotic ligand model (BLM) was developed to predict the potential toxicity of As(V) speciation to wheat roots. The results illustrated that EC50 of total As(V) (EC50{As(Ⅴ)T}) values increased from 6.88 to 33.9 µM with increasing pH values from 4.5 to 8.0, suggesting that increasing pH alleviated As(Ⅴ) toxicity. The EC50{AsO43-} and EC50{HAsO42-} values increased from 0.001 to 4342 µM and from 0.0214 to 27.4 µM, respectively, while the EC50{H2AsO4-} and EC50{H3AsO4} values sharply decreased from 6.62 to 2.68 µM and from 41.8 µM to 5.34 nm, respectively, when pH increased from 4.5 to 8.0. The toxicity of As(Ⅴ) decreased as the H2PO4- and SO42- activities increased but not when the activities of NO3- and Cl- increased, indicating that SO42- and H2PO4- showed competitive effects with As(Ⅴ) on the binding sites. Based on BLM theory, the stability constants were obtained: [Formula: see text] = 3.70; [Formula: see text] = 4.08; [Formula: see text] = 4.77; [Formula: see text] = 6.50; [Formula: see text] = 2.09 and [Formula: see text] = 1.86, with fAsBL50%= 0.30 and ß = 1.73. Results implied that BLM performed well in As(Ⅴ) toxicity prediction when coupling toxic species AsO43-, HAsO42-, H2AsO4-, and H3AsO4, and the competition of SO42- and H2PO4- for binding sites. The current study provides a useful tool to accurately predict As(V) toxicity to wheat roots.

Label distribution-guided transfer learning for underwater source localization.

Underwater source localization by deep neural networks (DNNs) is challenging since training these DNNs generally requires a large amount of experimental data and is computationally expensive. In this paper, label distribution-guided transfer learning (LD-TL) for underwater source localization is proposed, where a one-dimensional convolutional neural network (1D-CNN) is pre-trained with the simulation data generated by an underwater acoustic propagation model and then fine-tuned with a very limited amount of experimental data. In particular, the experimental data for fine-tuning the pre-trained 1D-CNN are labeled with label distribution vectors instead of one-hot encoded vectors. Experimental results show that the performance of underwater source localization with a very limited amount of experimental data is significantly improved by the proposed LD-TL.

Bergamottin and PAP-1 Induced ACE2 Degradation to Alleviate Infection of SARS-CoV-2.

Angiotensin-converting enzyme 2 (ACE2), a functional receptor for SARS-CoV, now appears likely to mediate 2019-nCoV entry into human cells. However, inhibitors such as PAP-1 and bergamottin have been discovered; both of them can preferentially bind to ACE2, prevent RBD Spike S protein from binding to ACE2, and reduce the binding sites for RBD Spike S protein. In addition, we investigated the binding energy of PAP-1 and bergamottin with ACE2 through molecular docking with bio-layer interferometry (BLI) and found relatively high binding affinity (KD = 48.5 nM, 53.1 nM) between the PAP-1 and bergamottin groups. In addition, the nanomolar fraction had no effect on growth of the AT-II cell, but 150 µM PAP-1 and 75 µM bergamottin inhibited the proliferation of AT-II cells in vitro by 75% and 68%, respectively. Meanwhile, they significantly reduced ACE2 mRNA and proteins by 67%, 58% and 55%, 41%, respectively. These results indicate that psoralen compounds PAP-1 and bergamottin binding to ACE2 protein could be further developed in the fight against COVID-19 infection during the current pandemic. However, attention should be paid to the damage to human alveolar type II epithelial cells.