CMSSP: A Contrastive Mass Spectra-Structure Pretraining Model for Metabolite Identification.

A pivotal challenge in metabolite research is the structural annotation of metabolites from tandem mass spectrometry (MS/MS) data. The integration of artificial intelligence (AI) has revolutionized the interpretation of MS data, facilitating the identification of elusive metabolites within the metabolomics landscape. Innovative methodologies are primarily focusing on transforming MS/MS spectra or molecular structures into a unified modality to enable similarity-based comparison and interpretation. In this work, we present CMSSP, a novel Contrastive Mass Spectra-Structure Pretraining framework designed for metabolite annotation. The primary objective of CMSSP is to establish a representation space that facilitates a direct comparison between MS/MS spectra and molecular structures, transcending the limitations of distinct modalities. The evaluation on two benchmark test sets demonstrates the efficacy of the approach. CMSSP achieved a remarkable enhancement in annotation accuracy, outperforming the state-of-the-art methods by a significant margin. Specifically, it improved the top-1 accuracy by 30% on the CASMI 2017 data set and realized a 16% increase in top-10 accuracy on an independent test set. Moreover, the model displayed superior identification accuracy across all seven chemical categories, showcasing its robustness and versatility. Finally, the MS/MS data of 30 metabolites from Glycyrrhiza glabra were analyzed, achieving top-1 and top-3 accuracies of 86.7 and 100%, respectively. The CMSSP model serves as a potent tool for the dissection and interpretation of intricate MS/MS data, propelling the field toward more accurate and efficient metabolite annotation. This not only augments the analytical capabilities of metabolomics but also paves the way for future discoveries in understanding of complex biological systems.

Recent Progress of Low-Dimensional Metal-Organic Frameworks for Aqueous Zinc-Based Batteries.

Aqueous zinc-based batteries (AZBs) are promising energy storage solutions with remarkable safety, abundant Zn reserve, cost-effectiveness, and relatively high energy density. However, AZBs still face challenges such as anode dendrite formation that reduces cycling stability and limited cathode capacity. Recently, low-dimensional metal-organic frameworks (LD MOFs) and their derivatives have emerged as promising candidates for improving the electrochemical performance of AZBs owing to their unique morphologies, high structure tunability, high surface areas, and high porosity. However, clear guidelines for developing LD MOF-based materials for high-performance AZBs are scarce. In this review, the recent progress of LD MOF-based materials for AZBs is critically examined. The typical synthesis methods and structural design strategies for improving the electrochemical performance of LD MOF-based materials for AZBs are first introduced. The recent noteworthy research achievements are systematically discussed and categorized based on their applications in different AZB components, including cathodes, anodes, separators, and electrolytes. Finally, the limitations are addressed and the future perspectives are outlined for LD MOFs and their derivatives in AZB applications. This review provides clear guidance for designing high-performance LD MOF-based materials for advanced AZBs.

Rapidly Prepared Lithophilic Frameworks Stabilizes Lithium Anodes via Altered Lithium Deposition Patterns.

Lithium metal batteries are regarded as promising candidates for next-generation energy storage systems. However, their anodes are susceptible to interfacial instability due to significant volume changes, which significantly impacts the cycle life of lithium metal batteries. Here, a rapid method for the fabrication of 3D-hosts with interface modified layers is reported. A simple infiltration and heating process enables the transformation of copper foam into Zn-BDC-modified copper foam within 1 min, rendering it suitable for use as a current collector for lithium metal anodes. The Zn-BDC nanosheets with high lithiophilicity are uniformly distributed on the surface of the current collector, facilitating the uniform deposition of lithium and reducing the volume change. Consequently, the half cell exhibits a remarkably low overpotential (26 mV) at a current-density of 4 mA cm-2 and is cycled stably for 1000 h. Furthermore, it demonstrates a significant enhancement in performance in the LiFePO4 full cell. This study provides a crucial reference on the connection between the interfacial modification of the current collector and the lithium deposition behavior, which promotes the practicalization of lithium metal anodes.

Integrative study of pulmonary microbiome, transcriptome and clinical outcomes in Mycoplasma pneumoniae pneumonia.

BACKGROUND: This study aimed to investigate the interactions among three core elements of respiratory infection-pathogen, lung microbiome, and host response-and their avocation with the severity and outcomes of Mycoplasma pneumoniae pneumonia (MPP) in children. METHODS: We prospectively collected bronchoalveolar lavage fluid from a cohort of 41 children with MPP, including general MPP (GMPP) and complicated MPP (CMPP), followed by microbiome and transcriptomic analyses to characterize the association among pathogen, lung microbiome, and host response and correlate it with the clinical features and outcomes. RESULTS: The lung microbiome of patients with CMPP had an increased relative abundance of Mycoplasma pneumoniae (MP) and reduced alpha diversity, with 76 differentially expressed species. Host gene analysis revealed a key module associated with neutrophil function and several inflammatory response pathways. Patients with a high relative abundance of MP, manifested by a specific lung microbiome and host response type, were more prone to CMPP and had a long imaging recovery time. CONCLUSION: Patients with CMPP have a more disrupted lung microbiome than those with GMPP. MP, lung microbiome, and host response interacts with each other and are closely related to disease severity and outcomes in children with MPP.

A novel frameshift mutation in RHAG leads to Rhnull phenotype in a Chinese individual.

BACKGROUND: We recently encountered a Rhnull phenotype proband within one family in the Chinese population. Rhnull is a rare autosomal recessive disorder characterized by the absence of the Rh antigens on the erythrocyte membrane, resulting in chronic hemolytic anemia. This study described the serological and molecular analysis of a Chinese Rhnull proband and his immediate family. METHODS: Red blood cells antigen phenotyping and antibody screening/identification were conducted. RHD, RHCE, and RHAG were analyzed using genomic DNA by polymerase chain reaction and sequence analysis. RESULTS: Serologic tests showed a D-C-E-c-e- phenotype in the proband associated with the suspicion of anti-Rh29 (titer 16). Molecular analyses showed a new mutation (c.406dupA) in exon 3 of RHAG. This duplication introduced a reading frameshift (p.Thr136AsnfsTer21). The RHAG mutation was found in the homozygous state for the proband and heterozygous state for his parents. CONCLUSION: We identified a novel RHAG mutation resulting in the Rhnull phenotype of the regulator type. Inheritance of the novel allele was shown by family study.

Temporal Dynamics and Contribution of Phage Community to the Prevalence of Antibiotic Resistance Genes in a Full-Scale Sludge Anaerobic Digestion Plant.

Anaerobic digestion (AD) is an important biological resource recovery process, where microorganisms play key roles for material transformation. There has been some knowledge about the prokaryotic community and antibiotic resistance genes (ARGs) in AD, but there has been very limited knowledge of phages. In this study, samples from a full-scale AD plant were collected over 13 months, sequenced, and analyzed for viral and prokaryotic metagenomes. Totally, 3015 viral operational taxonomic units (vOTUs) were detected, mostly assigned to Caudoviricetes. The phage community had faster temporal variation than the prokaryotic community. Warm seasons harbored a higher abundance of both temperate phages and broad host-range phages. Seven ARGs of 6 subtypes were carried by 20 vOTUs, a representative ermT gene was synthesized and expressed, and the resistance activity in the host was examined, confirming the real activity of virus-carried ARGs in the AD process. Some of the ARGs were horizontally transferred between the phage and prokaryotic genomes. However, phage infection was not found to contribute to ARG transfer. This study provided an insight into the ecological patterns of the phage community, confirmed the antibiotic resistance activity of virus-carried ARGs, evaluated the contribution of phages on the ARG prevalence, and laid the foundation for the control strategies of the community and antibiotic resistance in the AD process.

Quantifying Methane Influx from Sewer into Wastewater Treatment Processes.

Wastewater treatment contributes substantially to methane (CH4) emissions, yet monitoring and tracing face challenges because the treatment processes are often treated as a "black box". Particularly, despite growing interest, the amount of CH4 carryover and influx from the sewer and its impacts on overall emissions remain unclear. This study quantified CH4 emissions from six wastewater treatment plants (WWTPs) across China, utilizing existing multizonal odor control systems, with a focus on Beijing and Guiyang WWTPs. In the Beijing WWTP, almost 90% of CH4 emissions from the wastewater treatment process were conveyed through sewer pipes, affecting emissions even in the aerobic zone of biological treatment. In the Guiyang WWTP, where most CH4 from the sewer was released at the inlet well, a 24 h online monitoring revealed CH4 fluctuations linked to neighborhood water consumption and a strong correlation to influent COD inputs. CH4 emission factors monitored in six WWTPs range from 1.5 to 13.4 gCH4/kgCODrem, higher than those observed in previous studies using A2O technology. This underscores the importance of considering CH4 influx from sewer systems to avoid underestimation. The odor control system in WWTPs demonstrates its potential as a cost-effective approach for tracing, monitoring, and mitigating CH4.

2D-Like Catalyst with a Micro-nanolinked Functional Surface for Water Purification.

In water purification, the performance of heterogeneous advanced oxidation processes significantly relies upon the utilization of the catalyst's specific surface area (SSA). However, the presence of the structural "dead volume" and pore-size-induced diffusion-reaction trade-off limitation restricts the functioning of the SSA. Here, we reported an effective approach to make the best SSA by changing the traditional 3D spherule catalyst into a 2D-like form and creating an in situ micro-nanolinked structure. Thus, a 2D-like catalyst was obtained which was characterized by a mini "paddy field" surface, and it exhibited a sharply decreased dead volume, a highly available SSA and oriented flexibility. Given its paddy-field-like mass-transfer routine, the organic capture capability was 7.5-fold higher than that of the catalyst with mesopores only. Moreover, such a catalyst exhibited a record-high O3-to-·OH transition rate of 2.86 × 10-8 compared with reported millimetric catalysts (metal base), which contributed to a 6.12-fold higher total organic removal per catalyst mass than traditional 3D catalysts. The facile scale preparation, performance stability, and significant material savings with the 2D-like catalyst were also beneficial for practical applications. Our findings provide a unique and general approach for designing potential catalysts with excellent performance in water purification.

Propionate outperforms conventional acetate as electron donors for highly-sensitive electrochemical active biofilm sensors in water biotoxicity early-warning.

With the ability to generate in situ real-time electric signals, electrochemically active biofilm (EAB) sensors have attracted wide attention as a promising water biotoxicity early-warning device. Organic matters serving as the electron donors potentially affect the electric signal's output and the sensitivity of the EAB sensor. To explore the influence of organic matters on EAB sensor's performance, this study tested six different organic matters during the sensor's inoculation. Besides the acetate, a conventional and widely used organic matter, propionate and lactate were also found capable of starting up the sensor. Moreover, the propionate-fed (PF) sensor delivered the highest sensitivity, which are respectively 1.4 times and 2.8 times of acetate-fed (AF) sensor and lactate-fed (LF) sensor. Further analysis revealed that EAB of PF sensor had more vulnerable intracellular metabolism than the others, which manifested as the most severe energy metabolic suppression and reactive oxygen species attack. Regarding the microbial function, a two-component system that was deemed as an environment awareness system was found in the EAB of PF, which also contributed to its high sensitivity. Finally, PF sensor was tested in real water environment to deliver early-warning signals.

State-to-state dynamics and machine learning predictions of inelastic and reactive O(3P) + CO(1∑+) collisions relevant to hypersonic flows.

The state-to-state (STS) inelastic energy transfer and O-atom exchange reaction between O and CO(v), as two fundamental processes in non-equilibrium air flow around spacecraft entering Mars' atmosphere, yield the same products and both make significant contributions to the O + CO(v) → O + CO(v') collisions. The inelastic energy transfer competes with the O-atom exchange reaction. The detailed reaction mechanisms of these two elementary processes and their specific contributions to the CO relaxation process are still unclear. To address these concerns, we performed systematic investigations on the 3A' and 3A″ potential energy surfaces (PESs) of CO2 using quasi-classical trajectory (QCT) calculations. Analysis of the collision mechanisms reveals that inelastic collisions have an apparent PES preference (i.e., they tend to occur on the 3A' PES), while reactive collisions do not. Reactive rates decrease significantly when the total collision energy approaches dissociation energy, which differs from the inelastic process. Inelastic rates are generally lower than the reactive rates below ∼10 000 K, except for single quantum jumps, whereas the reverse is observed above ∼10 000 K. In addition, by combining QCT with convolutional neural networks, we have established neural network (NN)-STS1 (inelastic) and NN-STS2 (reactive) models to generate all possible STS cross sections. The NN-based models accurately reproduce the results calculated from QCT calculations. In this study, all calculations have been focused on analyzing collisions at the ground rotational level.

A national survey of pandemic fear and cyberchondria after ending zero-COVID policy: The chain mediating role of alexithymia and psychological distress.

BACKGROUND: More than half the domestic population in China were infected with COVID-19 in two months after ending "zero-infection policy", which severely overwhelmed frontline healthcare providers with stress and fear. However, there is no study to date investigating the associations between nurses' fear of pandemic and cyberchondria. This study aimed to 1) investigate the correlations between fear pandemic and cyberchondria among frontline nurses, and 2) discover its potential mechanism. METHODS: A cross-sectional sample of frontline nurses (N = 8161) was recruited from 98 hospitals across China in February 2023. Participants were invited to complete an online, self-rated standardized questionnaire focused on pandemic fear, alexithymia, psychological distress, and cyberchondria. Environmental, clinical and socioeconomic information were collected for adjustment while conducting chain mediation analysis. RESULTS: When other covariates were controlled, it was found that fear of the pandemic significantly contributed to cyberchondria (b = 0.58, 95%CI [0.56, 0.60], p < .001). The chain mediation model suggested that both alexithymia and psychological distress were mediating factors between pandemic fear and cyberchondria. CONCLUSIONS: The higher the perceived fear, the greater the cyberchondria, which suggests that reducing fear about the pandemic and providing adequate support could reduce the incidence of cyberchondria. As alexithymia and psychological distress may be transdiagnostic mechanisms between fear and cyberchondria, targeted interventions focused on expression dysregulation and emotional identification could be useful.

PSMD3 gene mutations cause pathological myopia.

PURPOSE: Genetic factors play a prominent role in the pathogenesis of pathological myopia (PM). However, the exact genetic mechanism of PM remains unclear. This study aimed to determine the candidate mutation of PM in a Chinese family and explore the potential mechanism. METHODS: We performed exome sequencing and Sanger sequencing in a Chinese family and 179 sporadic PM cases. The gene expression in human tissue was investigated by RT-quantitative real-time PCR (RT-qPCR) and immunofluorescence. Cell apoptotic rates were tested by annexin V-APC/7AAD and flow cytometry. Psmd3 knock-in mice with point mutation were generated for measuring myopia-related parameters. RESULTS: We screened a novel PSMD3 variant (c.689T>C; p.F230S) in a Chinese family with PM, and another rare mutation (c.1015C>A; p.L339M) was identified in 179 unrelated cases with PM. RT-qPCR and immunofluorescence confirmed the expression of PSMD3 in human eye tissue. Mutation of PSMD3 decreased the mRNA and protein expression, causing apoptosis of human retinal pigment epithelial cells. In in vivo experiments, the axial length (AL) of mutant mice increased significantly compared with that of wild-type mice (p<0.001). CONCLUSIONS: A new potential pathogenic gene, PSMD3, in a PM family was identified, and it may be involved in the elongation of AL and the development of PM.

DIFFERENCES IN THE PROGRESSION BETWEEN MYOPIC MACULOSCHISIS EYES WITH AND WITHOUT MACULAR DETACHMENT IN THE NATURAL COURSE OF THE DISEASE: A Retrospective Longitudinal Study Based on the New Myopic Traction Maculopathy Staging System.

PURPOSE: To investigate the pace of visual acuity loss in myopic maculoschisis eyes with or without macular detachment and identify associated risk factors. METHODS: One thousand three hundred and thirty-four eyes of 991 patients with high myopia were reviewed. A new myopic traction maculopathy staging system classified four retinal stages and three foveal stages. To the myopic traction maculopathy eyes with normal fovea, maculoschisis with and without macular detachment was defined as Stage 3a and Stages 1a, 2a respectively. RESULTS: One hundred and ten (8.25%) eyes with maculoschisis were included, with a follow-up of 24.00 ± 17.47 months. Of them, 84 (76.36%) were Stages 1a, 2a, and 26 (23.64%) were Stage 3a. The visual acuity loss per year during the follow-up period was similar between eyes with Stages 1a, 2a and Stage 3a (3.13 ± 12.21 vs. 3.41 ± 18.42 letters, P = 0.930). Multivariate analyses revealed that vitreomacular interface factors were significantly associated with visual acuity loss during the follow-up, no matter in Stages 1a, 2a or Stage 3a ( P = 0.039 and P = 0.038, respectively). In the Stages 1a, 2a group, the percentage of eyes that lost at least 10 letters at the final visit compared with the baseline visual acuity was higher in eyes with vitreomacular interface factors than in those without vitreomacular interface factors (13 eyes, 50.00% vs. 14 eyes, 24.14%, P = 0.019). CONCLUSION: No differences were found in visual acuity loss pace between Stages 1a, 2a and Stage 3a. Surgical intervention or at least more intensive follow-up should be considered for Stages 1a, 2a eyes with vitreomacular interface factors, to promote a more favorable visual outcome.

VISION AND METAMORPHOPSIA OUTCOMES OF MACULAR BUCKLING FOR FOVEOSCHISIS-ASSOCIATED MACULAR DETACHMENT IN HIGHLY MYOPIC EYES.

PURPOSE: To assess the functional outcomes in visual acuity, metamorphopsia, and vision-related quality of life (VR-QOL) and to evaluate prognostic factors after macular buckling (MB) surgery in eyes with high myopia and foveoschisis (FS)-associated macular detachment (MD). METHODS: Thirty-nine eyes of 39 patients with FS-associated MD who underwent MB surgery were enrolled. Measured outcomes comprised best-corrected visual acuity (BCVA), metamorphopsia, VR-QOL, axial length (AL), macular reattachment, and resolution of foveoschisis. In addition, factors affecting final BCVA and metamorphopsia were analyzed. RESULTS: At 12 months postoperatively, 36 eyes (92.31%) achieved macular reattachment, 37 eyes (94.87%) achieved complete resolution of foveoschisis, and metamorphopsia diminished in 31 eyes (79.49%). LogMAR BCVAs at baseline and months 1, 3, 6, and 12 postoperatively were 0.62 ± 0.35 (20/83), 0.65 ± 0.3 (20/89), 0.59 ± 0.31 (20/77), 0.54 ± 0.31 (20/69), and 0.46 ± 0.27 (20/57) (P < 0.001), respectively. Metamorphopsia scores by M-CHARTS were 1.36° ± 0.51°, 1.04° ± 0.51°, 0.74° ± 0.47°, 0.59° ± 0.47°, and 0.13° ± 0.29° (P < 0.001). All Visual Function Questionnaire-25 subscales demonstrated significant improvement postoperatively, with the exception of "general health" (P = 0.08) and "driving" (P = 0.111). Preoperative BCVA was an independent risk factor for postoperative BCVA at month 12 (r = 0.638, P < 0.001), and the preoperative M-score was an independent risk factor for postoperative M-score at month 12 (r = 0.187, P = 0.045). CONCLUSION: MB surgery significantly improved BCVA, metamorphopsia, and VR-QOL in patients with FS-associated MD. Preoperative BCVA and metamorphopsia score were prognostic factors for postoperative BCVA and metamorphopsia score at month 12.

Classic congenital adrenal hyperplasia with unilateral functional adrenal cortical adenoma: case report.

Congenital adrenal hyperplasia (CAH) is a group of autosomal recessive disorders related to adrenal steroid biosynthesis, and mainly caused by mutations in the CYP21A2 gene encoding 21-hydroxylase. Adrenal tumors are common in CAH, but functional adrenal tumors are rare. Here, we report a 17-year-old female with virilized external genitalia and primary amenorrhea, accompanied by a right adrenal tumor. Her 17-OHP level was normal, cortisol and androgen levels were significantly elevated, and the tumor pathology showed adrenal cortical adenoma. Gene testing for CYP21A2 showed c.518T > A in exon 4 and c.29313C > G in intron 2. The possibility of untreated classic CAH with 21-OH deficiency causing functional adrenal cortical adenoma should be considered. When clinical diagnosis highly considers CAH and cannot rule out the influence of functional adrenal tumors' secretion function on 17-OHP, gene mutation analysis should be performed.

Structure and activity of SLAC1 channels for stomatal signaling in leaves.

Stomata in leaves regulate gas exchange between the plant and its atmosphere. Various environmental stimuli elicit abscisic acid (ABA); ABA leads to phosphoactivation of slow anion channel 1 (SLAC1); SLAC1 activity reduces turgor pressure in aperture-defining guard cells; and stomatal closure ensues. We used electrophysiology for functional characterizations of Arabidopsis thaliana SLAC1 (AtSLAC1) and cryoelectron microscopy (cryo-EM) for structural analysis of Brachypodium distachyon SLAC1 (BdSLAC1), at 2.97-Å resolution. We identified 14 phosphorylation sites in AtSLAC1 and showed nearly 330-fold channel-activity enhancement with 4 to 6 of these phosphorylated. Seven SLAC1-conserved arginines are poised in BdSLAC1 for regulatory interaction with the N-terminal extension. This BdSLAC1 structure has its pores closed, in a basal state, spring loaded by phenylalanyl residues in high-energy conformations. SLAC1 phosphorylation fine-tunes an equilibrium between basal and activated SLAC1 trimers, thereby controlling the degree of stomatal opening.

The sensitivity outcome index system for home care of elderly liver transplant patients was developed based on the Omaha problem classification system.

OBJECTIVE: Based on the Omaha problem classification system, a sensitivity outcome index system for home nursing of elderly liver transplant patients was established. METHODS: Through a comprehensive literature review and rigorous application of the Delphi method, a panel of 20 experts completed two rounds of effective letter consultation to obtain expert consensus opinions. The contents of indicators were determined based on this process, and the analytic hierarchy process was employed to confirm the weightage assigned to each indicator. Consequently, we established a sensitivity outcome index system for home care in elderly liver transplant patients. RESULTS: The effective recovery rate of the questionnaire in two rounds of expert consultation was 100%, and the proportion of experts who gave opinions was 55% and 15%, respectively, indicating that the experts were highly active. The expert authority coefficients were calculated as 0.904 and 0.905, respectively, indicating a high degree of expert authority. In the second round, Kendall's coordination coefficients for primary, secondary, and tertiary indicators were determined to be 0.419, 0.418, and 0.394 (P < 0.001), indicating that expert opinions tended to be consistent. Finally, we established a comprehensive sensitivity outcome index system comprising 4 first-level indexes, 20 s-level indexes, and 72 third-level indexes specifically designed for elderly liver transplantation patients. CONCLUSION: The sensitivity outcome index system of home nursing for elderly liver transplant patients can provide theoretical basis for nursing staff to build accurate individualized continuous nursing model.

Impact of mobile application and outpatient follow-up on renal endpoints and physiological indices in patients with chronic kidney disease: a retrospective cohort study in Southwest China.

BACKGROUND: Chronic kidney disease (CKD) is a significant public health concern, and patient self-management is an effective approach to manage the condition. Mobile applications have been used as tools to assist in improving patient self-management, but their effectiveness in long-term outpatient follow-up management of patients with CKD remains to be validated. This study aimed to investigate whether using a mobile application combined with traditional outpatient follow-up can improve health outcomes of patients with CKD . METHODS: This retrospective cohort study recruited CKD patients with stage 1-5 who were not receiving renal replacement therapy from a CKD management center. Two groups were established: the APP + outpatient follow-up group and the traditional outpatient follow-up group. Baseline data was collected from January 2015 to December 2019, followed by a three-year long-term follow-up until December 2022. Laboratory data, all-cause mortality, and renal replacement treatment were then collected and compared between the two groups. RESULTS: 5326 patients were included in the study, including 2492 in the APP + outpatient group and 2834 in the traditional outpatient group. After IPTW virtualization matching, the final matched the APP + outpatient group consisted of 2489 cases (IQR, 33-55) and 2850 (IQR, 33-55) in the traditional outpatient group. By the end of the study, it was observed that the laboratory data of Phosphorus, Sodium, Triglyceride, Hemoglobin showed significant improvements, Furthermore the APP + outpatient group demonstrated superior results compared to the traditional outpatient group (P < .05). And it was observed that there were 34 deaths (1.4%) in the APP + outpatient group and 46 deaths (1.6%) in the traditional outpatient group(P = .49). After matching for renal replacement therapy outcomes, the two groups were found to be comparable (95% CI [0.72-1.08], P = .23), with no significant difference. However, it was noted that the traditional outpatient group had a lower incidence of using temporary catheters during initial hemodialysis (95% CI [8.4-29.8%], P < .001). CONCLUSION: The development and application of an app combined with outpatient follow-up management can improve patient health outcomes. However, to ensure optimal preparation for kidney replacement therapy, patients in CKD stages 4-5 may require more frequent traditional outpatient follow-ups, and further develop an information-based decision-making support tool for renal replacement therapy.

Investigation into the Quantitative Structure-Biotoxicity Relationship of Antibiotics and their Estrogenic Receptor Disruption Effects.

In light of antibiotics being classified as environmental hormone-like compounds, their interference with the endocrine system has significantly impacted human health and ecological environments. This study employed Gaussian09 software's Density Functional Theory (DFT) to structurally optimize and perform frequency calculations on 23 representative antibiotic molecules, aiming to obtain microscopic quantum mechanical structural parameters.Physicochemical property parameters were acquired through the RDKit database in the ChemDes platform. Through multiple linear regression analysis, the primary factors affecting antibiotic biotoxicity (pLD50) were identified, leading to the establishment of a QSAR model. The predictive capability of the model was analyzed using leave-one-out cross-validation, and molecular docking was used to investigate the binding mode and mechanism of action between estrogen receptors (ER) and antibiotics. Research outcomes indicate that the established QSAR model C has regression coefficients R2 and leave-one-out cross-validation coefficients Q2 of 0.92474 and 0.74913, respectively, demonstrating good stability and predictive power. Analysis through molecular surface electrostatic potential, frontier molecular orbitals, molecular docking, and molecular dynamics revealed that the potential estrogenic disrupting effects are primarily due to hydrogen bonds and hydrophobic interactions between antibiotics and estrogen receptors. This provides a valuable exploration for identifying and screening PPCPs with potential estrogenic disrupting effects.

Oncology Nurses' Communication Practices and Challenges Towards Advance Care Planning: A Sequential Explanatory Mixed-Method Study.

AIMS: This study aims to explore the practice of advance care planning (ACP) among Chinese oncology nurses and identify challenges influencing care provision. DESIGN: A sequential explanatory mixed-method design was employed, comprising a quantitative phase to assess communication practices, followed by a qualitative phase to explore the challenges faced in ACP. METHODS: The study employed convenience sampling, including 532 oncology nurses from seven hospitals in northern China. Quantitative data were collected through a cross-sectional survey and the ACP communication index from December 2021 to January 2022. The qualitative phase consisted of 19 interviews conducted between May and July 2022, which were thematically analysed to elucidate the challenges in ACP practices. RESULTS: Quantitative findings revealed a low frequency of ACP communication among Chinese oncology nurses. Qualitative analysis identified four themes: lack of optimal timing, passive engagement of patients or families, reluctance of healthcare professionals and unsupported policies. CONCLUSION: The study concluded that identified challenges compromise the effectiveness of ACP practices among Chinese oncology nurses. Inadequate communication, limited interdisciplinary collaboration and policy gaps contribute to nonstandardised ACP processes. IMPLICATIONS FOR THE PROFESSION AND/OR PATIENT CARE: The findings underscore the need for targeted interventions to enhance nurses' communication skills, foster interdisciplinary collaboration and provide policy support. Such interventions are pivotal to optimising end-of-life care in oncology settings and facilitating the integration of ACP into routine nursing practices. REPORTING METHODS: This study adhered to the Mixed Methods Article Reporting Standards. PATIENT OR PUBLIC CONTRIBUTION: No contributions from patients or the public were involved in this study.