Prevalence and risk factors of depression among elderly people in nursing homes from 2012 to 2022: a systematic review and meta-analysis.

OBJECTIVES: To determine a pooled prevalence of depression and its influencing factors among nursing home residents. METHOD: PsycINFO, PubMed, Embase, and Web of Science were searched for studies investigating the prevalence and risk factors of late-life depression among nursing home residents between January 2012 and November 2022. Two reviewers independently completed the literature screening, data extraction and quality assessment. A random-effects model was utilized to pool the prevalence of depression and summarize the influencing factors. RESULTS: This meta-analysis included 48 studies involving 28,501 participants. The pooled prevalence of depressive mood and major depressive disorder was 53% and 27%, respectively. The rate of depressive mood is higher in lower-middle-income countries (60.0%), compared with high- (53.0%) and upper-middle-income countries (44.0%). The rate of depressive mood (35.0%) is higher among females than male (19.0%). Depression was influenced by factors, including male (OR = 0.28), insufficient income (OR = 3.53), comorbidities (OR = 2.66), pain (OR = 2.67; r = 0.31), functional disability (r = 0.33), loneliness (r = 0.43), number of chronic health problems (r = 0.18), social support (r = -0.28), activities of daily living (r = -0.43), subjective health (r = -0.28), autonomy (r = -0.41), environment (r = -0.50) and physical (r = -0.57) and psychological health (r = -0.65). CONCLUSION: The prevalence of depressive mood is high among nursing home residents, especially in lower-middle-income countries. It is influenced by factors including gender, income, social support, daily activities, environment, physical and psychological health and autonomy. Understanding those factors can provide evidence-based recommendations for improved awareness, prevention and better management of late-life depression.

Inhalable Polymeric Microparticles for Phage and Photothermal Synergistic Therapy of Methicillin-Resistant Staphylococcus aureus Pneumonia.

Acute methicillin-resistant Staphylococcus aureus (MRSA) pneumonia is a common and serious lung infection with high morbidity and mortality rates. Due to the increasing antibiotic resistance, toxicity, and pathogenicity of MRSA, there is an urgent need to explore effective antibacterial strategies. In this study, we developed a dry powder inhalable formulation which is composed of porous microspheres prepared from poly(lactic-co-glycolic acid) (PLGA), internally loaded with indocyanine green (ICG)-modified, heat-resistant phages that we screened for their high efficacy against MRSA. This formulation can deliver therapeutic doses of ICG-modified active phages to the deep lung tissue infection sites, avoiding rapid clearance by alveolar macrophages. Combined with the synergistic treatment of phage therapy and photothermal therapy, the formulation demonstrates potent bactericidal effects in acute MRSA pneumonia. With its long-term stability at room temperature and inhalable characteristics, this formulation has the potential to be a promising drug for the clinical treatment of MRSA pneumonia.

Establishment and Diagnostic Value of an Early Prediction Model for Acute Pancreatitis Complicated With Acute Kidney Injury.

OBJECTIVES: To establish an early prediction model for acute pancreatitis (AP) complicated with acute kidney injury (AKI) and evaluate its diagnostic value. METHOD: AP patients were recruited from the Emergency Department at Peking University People's Hospital in 2021 and stratified into AKI and control (no AKI) groups. Their clinical data were analyzed. The risk for AKI development was determined using logistic analyses to establish a risk prediction model, whose diagnostic value was analyzed using a receiver operating characteristic curve. RESULTS: There was no significant difference in the basic renal function between the AKI (n = 79) and control (n = 179) groups. The increased triglyceride glucose index (odds ratio [OR], 2.613; 95% confidence interval [CI], 1.324-5.158; P = 0.006), age (OR, 1.076; 95% CI, 1.016-1.140; P = 0.013), and procalcitonin (OR, 1.377; 95% CI, 1.096-1.730, P = 0.006) were associated with AKI development. A model was established for prediction of AKI (sensitivity 79.75%, specificity 96.65%). The area under the receiver operating characteristic curve was 0.856 which was superior to the Ranson, Bedside Index for Severity in AP, and Acute Physiology and Chronic Health Evaluation II scores (0.856 vs 0.691 vs 0.745 vs 0.705). CONCLUSIONS: The prediction model based on age, triglyceride glucose, and procalcitonin is valuable for the prediction of AP-related AKI.

An electrochemically responsive B-O dynamic bond to switch photoluminescence of boron-nitrogen-doped polyaromatics.

Boron-doped polycyclic aromatic hydrocarbons exhibit excellent optical properties, and regulating their photophysical processes is a powerful strategy to understand the luminescence mechanism and develop new materials and applications. Herein, an electrochemically responsive B-O dynamic coordination bond is proposed, and used to regulate the photophysical processes of boron-nitrogen-doped polyaromatic hydrocarbons. The formation of the B-O coordination bond under a suitable voltage is confirmed by experiments and theoretical calculations, and B-O coordination bond can be broken back to the initial state under opposite voltage. The whole process is accompanied by reversible changes in photophysical properties. Further, electrofluorochromic devices are successfully prepared based on the above electrochemically responsive coordination bond. The success and harvest of this exploration are beneficial to understand the luminescence mechanism of boron-nitrogen-doped polyaromatic hydrocarbons, and provide ideas for design of dynamic covalent bonds and broaden material types and applications.

Carbon dots as dual inhibitors of tau and amyloid-beta aggregation for the treatment of Alzheimer's disease.

Alzheimer's disease (AD) is the most common form of senile dementia, presenting a significant challenge for the development of effective treatments. AD is characterized by extracellular amyloid plaques and intraneuronal neurofibrillary tangles. Therefore, targeting both hallmarks through inhibition of amyloid beta (Aß) and tau aggregation presents a promising approach for drug development. Carbon dots (CD), with their high biocompatibility, minimal cytotoxicity, and blood-brain barrier (BBB) permeability, have emerged as promising drug nanocarriers. Congo red, an azo dye, has gathered significant attention for inhibiting amyloid-beta and tau aggregation. However, Congo red's inability to cross the BBB limits its potential to be used as a drug candidate for central nervous system (CNS) diseases. Furthermore, current studies only focus on using Congo red to target single disease hallmarks, without investigating dual inhibition capabilities. In this study, we synthesized Congo red-derived CD (CRCD) by using Congo red and citric acid as precursors, resulting in three variants, CRCD1, CRCD2 and CRCD3, based on different mass ratios of precursors. CRCD2 and CRCD3 exhibited sustained low cytotoxicity, and CRCD3 demonstrated the ability to traverse the BBB in a zebrafish model. Moreover, thioflavin T (ThT) aggregation assays and AFM imaging revealed CRCD as potent inhibitors against both tau and Aß aggregation. Notably, CRCD1 emerged as the most robust inhibitor, displaying IC50 values of 0.2 ± 0.1 and 2.1 ± 0.5 µg/mL against tau and Aß aggregation, respectively. Our findings underscore the dual inhibitory role of CRCD against tau and Aß aggregation, showcasing effective BBB penetration and positioning CRCD as potential nanodrugs and nanocarriers for the CNS. Hence, CRCD-based compounds represent a promising candidate in the realm of multi-functional AD therapeutics, offering an innovative formulation component for future developments in this area. STATEMENT OF SIGNIFICANCE: This article reports Congo red-derived carbon dots (CRCD) as dual inhibitors of tau and amyloid-beta (Aß) aggregation for the treatment of Alzheimer's disease (AD). The CRCD are biocompatible and show strong fluorescence, high stability, the ability to cross the blood-brain barrier, and the function of addressing two major pathological features of AD.

Vestibular dysfunction in Parkinson's disease: a neglected topic.

Dizziness and postural instability are frequently observed symptoms in patient with Parkinson's disease (PD), potentially linked to vestibular dysfunction. Despite their significant impact on quality of life, these symptoms are often overlooked and undertreated in clinical practice. This review aims to summarize symptoms associated with vestibular dysfunction in patients with PD and discusses vestibular-targeted therapies for managing non-specific dizziness and related symptoms. We conducted searches in PubMed and Web of Science using keywords related to vestibular dysfunction, Parkinson's disease, dizziness, and postural instability, alongside the reference lists of relevant articles. The available evidence suggests the prevalence of vestibular dysfunction-related symptoms in patients with PD and supports the idea that vestibular-targeted therapies may be effective in improving PD symptoms.

Development of Fluorenyl-Based Copolyimines with Adjustable Mechanical Properties, Recyclability and Friction Resistance.

Dynamic polyimines are a class of fascinating dynamic polymers with recyclability and reparability owing to their reversible Schiff-base reactions. However, balancing the dynamic properties and mechanical strength of dynamic polyimines presents a major challenge due to the dissociative and associative nature of the imine bonds. Herein, we introduced bulky fluorene groups and polyether amine into the skeleton of polyimine networks to achieve a tradeoff in comprehensive properties. The resulting dynamic polyimines with fluorene groups (Cardo-DPIs) were successfully synthesized by combining the rigid diamine 9,9-bis(4-aminophenyl)fluorene and the flexible polyether amine, demonstrating a high tensile strength of 64.7 MPa. Additionally, Cardo-DPIs films with more content of rigid fluorene groups exhibited higher water resistance, glass transition temperature and wear-resisting ability. Moreover, the Cardo-DPIs films not only efficiently underwent thermal reshaping, but also exhibited excellent self-healing capabilities and chemical degradation in acidic solutions. Furthermore, the resulting films can achieve fully closed-loop recovery by free amine solution for 2 h at room temperature. This study broadens the scope of dynamic polyimine materials and promotes the balanced development of their functional and mechanical properties.

Clothing-invariant contrastive learning for unsupervised person re-identification.

Clothing change person re-identification (CC-ReID) aims to match images of the same person wearing different clothes across diverse scenes. Leveraging biological features or clothing labels, existing CC-ReID methods have demonstrated promising performance. However, current research primarily focuses on supervised CC-ReID methods, which require a substantial number of manually annotated labels. To tackle this challenge, we propose a novel clothing-invariant contrastive learning (CICL) framework for unsupervised CC-ReID task. Firstly, to obtain clothing change positive pairs at a low computational cost, we propose a random clothing augmentation (RCA) method. RCA initially partitions clothing regions based on parsing images, then applies random augmentation to different clothing regions, ultimately generating clothing change positive pairs to facilitate clothing-invariant learning. Secondly, to generate pseudo-labels strongly correlated with identity in an unsupervised manner, we design semantic fusion clustering (SFC), which enhances identity-related information through semantic fusion. Additionally, we develop a semantic alignment contrastive loss (SAC loss) to encourages the model to learn features strongly correlated with identity and enhances the model's robustness to clothing changes. Unlike existing optimization methods that forcibly bring closer clusters with different pseudo-labels, SAC loss aligns the clustering results of real image features with those generated by SFC, forming a mutually reinforcing scheme with SFC. Experimental results on multiple CC-ReID datasets demonstrate that the proposed CICL not only outperforms existing unsupervised methods but can even achieves competitive performance with supervised CC-ReID methods. Code is made available at https://github.com/zqpang/CICL.

Comparison of brain gray matter volume changes in peritoneal dialysis and hemodialysis patients with chronic kidney disease: a VBM study.

Objective: This study aims to compare gray matter volume changes in patients with chronic kidney disease (CKD) undergoing peritoneal dialysis (PD) and hemodialysis (HD) using voxel-based morphometry (VBM). Methods: A total of 27 PD patients, 25 HD patients, and 42 healthy controls were included. VBM analysis was performed, and cognitive function was assessed using the Mini-Mental State Examination (MMSE) and the Montreal Cognitive Assessment Scale (MoCA). The correlation between cognitive function and changes in brain gray matter volume was analyzed. Results: Both peritoneal dialysis and hemodialysis patients had partial gray matter volume reduction compared to the controls, but the affected brain regions were not uniform. The hemodialysis patients had greater volume reduction in certain brain regions than the PD patients. The MMSE and MoCA scores were positively correlated with gray matter volume changes. Conclusion: Different dialysis modalities cause damage to specific areas of the brain, which can be detected using VBM. VBM, combined with cognitive function assessment, can help detect structural brain changes and cognitive impairment in patients with different dialysis modalities. The comprehensive application of VBM in the field of neurological function deserves further exploration.

A Stretchable and Tough Graphene Film Enabled by Mechanical Bond.

The pursuit of fabricating high-performance graphene films has aroused considerable attention due to their potential for practical applications. However, developing both stretchable and tough graphene films remains a formidable challenge. To address this issue, we herein introduce mechanical bond to comprehensively improve the mechanical properties of graphene films, utilizing [2]rotaxane as the bridging unit. Under external force, the [2]rotaxane cross-link undergoes intramolecular motion, releasing hidden chain and increasing the interlayer slip distance between graphene nanosheets. Compared with graphene films without [2]rotaxane cross-linking, the presence of mechanical bond not only boosted the strength of graphene films (247.3 vs 74.8 MPa) but also markedly promoted the tensile strain (23.6 vs 10.2 %) and toughness (23.9 vs 4.0 MJ/m3). Notably, the achieved tensile strain sets a record high and the toughness surpasses most reported results, rendering the graphene films suitable for applications as flexible electrodes. Even when the films were stretched within a 20 % strain and repeatedly bent vertically, the light-emitting diodes maintained an on-state with little changes in brightness. Additionally, the film electrodes effectively actuated mechanical joints, enabling uninterrupted grasping movements. Therefore, the study holds promise for expanding the application of graphene films and simultaneously inspiring the development of other high-performance two-dimensional films.

Identification and analysis of novel recessive alleles for Tan1 and Tan2 in sorghum.

Background: The identification and analysis of allelic variation are important bases for crop diversity research, trait domestication and molecular marker development. Grain tannin content is a very important quality trait in sorghum. Higher tannin levels in sorghum grains are usually required when breeding varieties resistant to bird damage or those used for brewing liquor. Non-tannin-producing or low-tannin-producing sorghum accessions are commonly used for food and forage. Tan1 and Tan2, two important cloned genes, regulate tannin biosynthesis in sorghum, and mutations in one or two genes will result in low or no tannin content in sorghum grains. Even if sorghum accessions contain dominant Tan1 and Tan2, the tannin contents are distributed from low to high, and there must be other new alleles of the known regulatory genes or new unknown genes contributing to tannin production. Methods: The two parents 8R306 and 8R191 did not have any known recessive alleles for Tan1 and Tan2, and it was speculated that they probably both had dominant Tan1 and Tan2 genotypes. However, the phenotypes of two parents were different; 8R306 had tannins and 8R191 had non-tannins in the grains, so these two parents were constructed as a RIL population. Bulked segregant analysis (BSA) was used to determine other new alleles of Tan1 and Tan2 or new Tannin locus. Tan1 and Tan2 full-length sequences and tannin contents were detected in wild sorghum resources, landraces and cultivars. Results: We identified two novel recessive tan1-d and tan1-e alleles and four recessive Tan2 alleles, named as tan2-d, tan2-e, tan2-f, and tan2-g. These recessive alleles led to loss of function of Tan1 and Tan2, and low or no tannin content in sorghum grains. The loss-of-function alleles of tan1-e and tan2-e were only found in Chinese landraces, and other alleles were found in landraces and cultivars grown all around the world. tan1-a and tan1-b were detected in foreign landraces, Chinese cultivars and foreign cultivars, but not in Chinese landraces. Conclusion: These results implied that Tan1 and Tan2 recessive alleles had different geographically distribution in the worldwide, but not all recessive alleles had been used in breeding. The discovery of these new alleles provided new germplasm resources for breeding sorghum cultivars for food and feed, and for developing molecular markers for low-tannin or non-tannin cultivar-assisted breeding in sorghum.

Marine-Derived Sulfated Glycans Inhibit the Interaction of Heparin with Adhesion Proteins of Mycoplasma pneumoniae.

Mycoplasma pneumoniae, a notable pathogen behind respiratory infections, employs specialized proteins to adhere to the respiratory epithelium, an essential process for initiating infection. The role of glycosaminoglycans, especially heparan sulfate, is critical in facilitating pathogen-host interactions, presenting a strategic target for therapeutic intervention. In this study, we assembled a glycan library comprising heparin, its oligosaccharide derivatives, and a variety of marine-derived sulfated glycans to screen the potential inhibitors for the pathogen-host interactions. By using Surface Plasmon Resonance spectroscopy, we evaluated the library's efficacy in inhibiting the interaction between M. pneumoniae adhesion proteins and heparin. Our findings offer a promising avenue for developing novel therapeutic strategies against M. pneumoniae infections.

Nurses' self-regulation after engaging in end-of-life conversations with advanced cancer patients: a qualitative study.

BACKGROUND: Self-regulation is crucial for nurses who engage in in-depth end-of-life conversations with advanced cancer patients, especially in cultural contexts featuring death taboos. An improved understanding of the self-regulation process of nurses can help them address negative emotions and promote self-growth more effectively. Therefore, this study aimed to explore nurses' self-regulation process after end-of-life conversations with advanced cancer patients. METHODS: This study employed a descriptive, qualitative approach. Seventeen nurses from four hospitals and a hospice unit in mainland China were interviewed between September 2022 and June 2023. Data were collected through face-to-face semistructured interviews. A thematic analysis method was used to analyse the data following the guidance of regulatory focus theory. RESULTS: Three main themes were developed: self-regulation antecedents include personality, experience, and support; promotion or prevention is a possible self-regulation process for nurses; both self-exhaustion and self-growth may be the outcomes of self-regulation, as did seven subthemes. Personality tendencies, life experience, and perceived support may affect nurses' self-regulation, thereby affecting their self-regulation outcomes. CONCLUSIONS: Nurses exhibit different self-regulatory tendencies and self-regulation outcomes. The provision of peer support and counselling support to nurses is highly important with regard to achieving good self-regulation outcomes.

Impact of perinatal factors on meconium aspiration syndrome in full-term newborns and the construction of a column chart prediction model: An observational study.

To explore the influence of perinatal-related factors on meconium aspiration syndrome (MAS) in full-term neonates and construct a nomogram prediction model for risk stratification of neonatal MAS and adoption of preventive measures. A total of 424 newborns and their mothers who were regularly examined at our hospital between January 2020 and December 2023 who had meconium-contaminated amniotic fluid during delivery were retrospectively selected as participants. Neonates were divided into MAS and non-MAS groups based on whether MAS occurred within 3 days after birth. Data from the 2 groups were analyzed, and factors influencing MAS were screened using multivariate logistic regression analysis. The R3.4.3 software was used to construct a nomogram prediction model for neonatal MAS risk. Receiver operating characteristic (ROC) curve analysis and the Hosmer-Lemeshow goodness-of-fit test were used to evaluate the performance of the model, and its clinical effectiveness was evaluated using a decision curve. Among the 424 neonates with meconium-stained amniotic fluid, 51 developed MAS within 3 days of birth (12.03%). Multivariate logistic regression analysis showed that a low amniotic fluid index before delivery (OR = 2.862, P = .019), advanced gestational age (OR = 0.526, P = .034), cesarean section (OR = 2.650, P = .013), severe amniotic fluid contamination (OR = 4.199, P = .002), low umbilical cord blood pH (OR = 2.938, P = .011), and low neonatal Apgar 1-min score (OR = 3.133, P = .006) were influencing factors of MAS in full-term neonates. Based on the above indicators, a nomogram prediction model for MAS risk of full-term newborns was constructed. The area under the ROC curve of the model was 0.931. The model was also tested for goodness-of-fit deviation (χ2 = 3.465, P = .903). Decision curve analysis found that the model was clinically effective in predicting the net benefit of MAS risk in neonates with meconium-stained amniotic fluid. The construction of a column chart prediction model for neonatal MAS risk based on prenatal amniotic fluid index, gestational age, delivery method, amniotic fluid contamination level, newborn umbilical blood pH value, and Apgar 1-min score has a certain application value.

Effect of Gentianella acuta (Michx.) Hulten against the arsenic-induced development hindrance of mouse oocytes.

The current study was designed to investigate the alleviative effect of Gentianella acuta (Michx.) Hulten (G. acuta) against the sodium arsenite (NaAsO2)-induced development hindrance of mouse oocytes. For this purpose, the in vitro maturation (IVM) of mouse cumulus-oocyte complexes (COCs) was conducted in the presence of NaAsO2 and G. acuta, followed by the assessments of IVM efficiency including oocyte maturation, spindle organization, chromosome alignment, cytoskeleton assembly, cortical granule (CGs) dynamics, redox regulation, epigenetic modification, DNA damage, and apoptosis. Subsequently, the alleviative effect of G. acuta intervention on the fertilization impairments of NaAsO2-exposed oocytes was confirmed by the assessment of in vitro fertilization (IVF). The results showed that the G. acuta intervention effectively ameliorated the decreased maturation potentials and fertilization deficiency of NaAsO2-exposed oocytes but also significantly inhibited the DNA damages, apoptosis, and altered H3K27me3 expression level in the NaAsO2-exposed oocytes. The effective effects of G. acuta intervention against redox dysregulation including mitochondrial dysfunctions, accumulated reactive oxygen species (ROS) generation, glutathione (GSH) deficiency, and decreased adenosine triphosphate (ATP) further confirmed that the ameliorative effects of G. acuta intervention against the development hindrance of mouse oocytes were positively related to the antioxidant capacity of G. acuta. Evidenced by these abovementioned results, the present study provided fundamental bases for the ameliorative effect of G. acuta intervention against the meiotic defects caused by the NaAsO2 exposure, benefiting the future application potentials of G. acuta intervention in these nutritional and therapeutic research for attenuating the outcomes of arseniasis.

Directed evolution of Escherichia coli surface-displayed Vitreoscilla hemoglobin as an artificial metalloenzyme for the synthesis of 5-imino-1,2,4-thiadiazoles.

Artificial metalloenzymes (ArMs) are constructed by anchoring organometallic catalysts to an evolvable protein scaffold. They present the advantages of both components and exhibit considerable potential for the in vivo catalysis of new-to-nature reactions. Herein, Escherichia coli surface-displayed Vitreoscilla hemoglobin (VHbSD-Co) that anchored the cobalt porphyrin cofactor instead of the original heme cofactor was used as an artificial thiourea oxidase (ATOase) to synthesize 5-imino-1,2,4-thiadiazoles. After two rounds of directed evolution using combinatorial active-site saturation test/iterative saturation mutagenesis (CAST/ISM) strategy, the evolved six-site mutation VHbSD-Co (6SM-VHbSD-Co) exhibited significant improvement in catalytic activity, with a broad substrate scope (31 examples) and high yields with whole cells. This study shows the potential of using VHb ArMs in new-to-nature reactions and demonstrates the applicability of E. coli surface-displayed methods to enhance catalytic properties through the substitution of porphyrin cofactors in hemoproteins in vivo.

Drug-Target Binding Affinity Prediction in a Continuous Latent Space Using Variational Autoencoders.

Accurate prediction of Drug-Target binding Affinity (DTA) is a daunting yet pivotal task in the sphere of drug discovery. Over the years, a plethora of deep learning-based DTA models have emerged, rendering promising results in predicting the binding affinities between drugs and their target proteins. However, in contrast to the conventional approach of modeling binding affinity in vector spaces, we propose a more nuanced modeling process in a continuous space to account for the diversity of input samples. Initially, the drug is encoded using the Simplified Molecular Input Line Entry System (SMILES), while the target sequences are characterized via a pretrained language model. Subsequently, highly correlative information is extracted utilizing residual gated convolutional neural networks. In a departure from existing deep learning-based models, our model learns the hidden representations of the drugs and targets jointly. Instead of employing two vectors, our hidden representations consist of two Gaussian distributions. To validate the effectiveness of our proposal, we conducted evaluations on commonly utilized benchmark datasets. The experimental outcomes corroborated that our method surpasses the state-of-the-art vectorial representation methods in terms of performance. This approach, therefore, offers potential enhancements in the precision of DTA predictions, potentially contributing to more efficient drug discovery processes.

Formation of brominated and nitrated byproducts during unactivated peroxymonosulfate oxidation of phenol.

Brominated and nitrated byproducts generated from bromide (Br-) and nitrite (NO2-), respectively, by sulfate radical (SO4•-) oxidation have raised increasing concern. However, little is known about the concurrent generation of brominated and nitrated byproducts in the unactivated peroxymonosulfate (PMS) oxidation process. This study revealed that Br- can facilitate the transformation of NO2- to nitrated byproducts during unactivated PMS oxidation of phenol. In the co-existence of 0.1 mM Br- and 0.5 mM NO2-, the total yield of identified nitrated byproducts reached 2.316 µM in 20 min, while none was found with NO2- alone. Nitryl bromide (BrNO2) as the primary nitrating agent was formed via the reaction of NO2- with free bromine in situ generated through the oxidation of Br- by PMS. BrNO2 rapidly reacted with phenol or bromophenols, generating highly toxic nitrophenols or nitrated bromophenols, respectively. Increasing NO2- concentration led to more nitrated byproducts but less brominated byproducts. This study advances our understanding of the transformation of Br- and NO2- in the unactivated PMS oxidation process. It also provides important insights into the potentially underestimated environmental risks when PMS is applied to degrade organic contaminants under realistic environments, particularly when Br- and NO2- co-exist.

A Hierarchical Graph Neural Network Framework for Predicting Protein-Protein Interaction Modulators With Functional Group Information and Hypergraph Structure.

Accurate prediction of small molecule modulators targeting protein-protein interactions (PPIMs) remains a significant challenge in drug discovery. Existing machine learning-based models rely on manual feature engineering, which is tedious and task-specific. Recently, deep learning models based on graph neural networks have made remarkable progress in molecular representation learning. However, many graph-based approaches ignore molecular hierarchical structure modeling guided by domain knowledge. In chemistry, the functional groups of a molecule determine its interaction with specific targets. Therefore, we propose a hierarchical graph neural network framework (called HiGPPIM) for predicting PPIMs by integrating atom-level and functional group-level features of molecules. HiGPPIM constructs atom-level and functional group-level graphs based on chemical knowledge and learns graph representations using graph attention networks. Furthermore, a hypergraph attention network is designed in HiGPPIM to aggregate and transform two-level graph information. We evaluate the performance of HiGPPIM on eight PPI families and two prediction tasks, namely PPIM identification and potency prediction. Experimental results demonstrate that HiGPPIM achieves state-of-the-art performance on both tasks and that using functional group information to guide PPIM prediction is effective.

MAMLCDA: A Meta-Learning Model for Predicting circRNA-Disease Association Based on MAML Combined With CNN.

Circular RNAs (circRNAs) exist in vivo and are a class of noncoding RNA molecules. They have a single-stranded, closed, annular structure. Many studies have shown that circRNAs and diseases are linked. Therefore, it is critical to build a reliable and accurate predictor to find the circRNA-disease association. In this paper, we presented a meta-learning model named MAMLCDA to identify the circRNA-disease association, which is based on model-agnostic meta-learning (MAML) combined with CNN classification. Specifically, similarities between diseases and circRNAs are extracted and integrated to characterize their relationships, and k-means is used to cluster majority samples and select a certain number of samples from each cluster to obtain the same number of negative samples as the positive samples. To further reduce the dimension of the features and save operation time, we applied probabilistic principal component analysis (PPCA) to compact the integrated circRNA and disease similarity network feature vectors. The feature vectors are converted into images. At this time, the prediction problem is transformed into the 2-way 1-shot problem of the image and input into the model with MAML as the meta-learner and CNN as the base-learner. Comparison results of five-fold cross-validation on two benchmark datasets illustrate that MAMLCDA outperforms several state-of-the-art approaches with the best accuracies of 95.33% and 98%. Therefore, MAMLCDA can help to understand the pathogenesis of complex diseases at the circRNA level.