1.3D-EDiffMG:3D equivariant diffusion-driven molecular generation to accelerate drug discovery
Chao XU ; Runduo LIU ; Yufen YAO ; Wanyi HUANG ; Zhe LI ; Hai-Bin LUO
Journal of Pharmaceutical Analysis 2025;15(6):1344-1353
Structural optimization of lead compounds is a crucial step in drug discovery.One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption,distribution,metabolism,excretion,and toxicity(ADMET)properties.One of the deep molecular generative model approaches preserves the scaffold while generating drug-like molecules,thereby accelerating the molecular optimization process.Deep molecular diffusion generative models simulate a gradual process that creates novel,chemically feasible molecules from noise.However,the existing models lack direct interatomic constraint features and struggle with capturing long-range dependencies in macromolecules,leading to challenges in modifying the scaffold-based molecular structures,and creates limitations in the stability and diversity of the generated molecules.To address these challenges,we propose a deep molecular diffusion generative model,the three-dimensional(3D)equivariant diffusion-driven molecular generation(3D-EDiffMG)model.The dual strong and weak atomic interaction force-based long-range dependency capturing equivariant encoder(dual-SWLEE)is introduced to encode both the bonding and non-bonding information based on strong and weak atomic interactions.Addi-tionally,a gate multilayer perceptron(gMLP)block with tiny attention is incorporated to explicitly model complex long-sequence feature interactions and long-range dependencies.The experimental results show that 3D-EDiffMG effectively generates unique,novel,stable,and diverse drug-like molecules,highlighting its potential for lead optimization and accelerating drug discovery.
2.Current status of external validation of risk prediction models in the nursing field in China: a scoping review
Xinyi ZHOU ; Liyun ZHU ; Yuan XU ; Jianhua SUN ; Haibo DENG ; Lei WANG ; Xiaojie WANG ; Ni YANG ; Manna SHAO ; Yufen MA
Chinese Journal of Modern Nursing 2025;31(1):100-105
Objective:To describe the current status and research methods of external validation studies of risk prediction models conducted by nursing scholars in China.Methods:Using the search terms "predictive model, external validation, nursing, risk prediction, external validation, nursing" this study searched eight databases (China Biology Medicine disc, China National Knowledge Infrastructure, Wanfang Data, VIP, Embase, PubMed, CINAHL, and Web of Science) for studies published up to June 2023. Literature was imported into EndNote software for organization and deduplication. Two researchers independently conducted initial and secondary screenings by reading the titles, abstracts, and full texts of studies according to inclusion and exclusion criteria. Descriptive analysis was conducted on the included studies under the framework of the Joanna Briggs Institute (JBI) scoping review methodology.Results:A total of 70 studies (15 dissertations and 55 journal articles), primarily published from 2021 to 2023, were included. Among 246 risk prediction models constructed by nurses, 28.5% (70/246) underwent external validation. The models focused on issues such as infection, cognitive impairment, skin injury, thrombosis, and malnutrition. Most studies were conducted in single-center settings (71.4%, 50/70), with temporal validation being the most common type (67.1%, 47/70). The majority of models were presented as nomograms, though some studies had methodological issues in validation.Conclusions:In recent years, new prediction models for specific diseases or endpoints have continued to emerge from nursing research in China, yet few have undergone external validation for clinical application, and the quality and methods of validation require improvement. Future researchers should standardize and strengthen the external validation and optimization of risk prediction models, focusing on clinical applicability to enhance the practical value of these models.
3.Thoughts on nearly a decade of high-quality development in specialized nursing for venous thromboembolism
Xiaojie WANG ; Yufen MA ; Yuan XU ; Lei WANG ; Liyun ZHU ; Yu WANG ; Qiaodan LU ; Ranxun AN ; Xinyi ZHOU ; Ning ZHANG ; Haoran SHI ; Haibo DENG
Chinese Journal of Modern Nursing 2025;31(8):992-998
This paper summarizes the achievements of China's venous thromboembolism specialized nursing career in the past decade in nursing management, clinical nursing, talent cultivation, and discipline construction, and puts forward the outlook for the future work, with a view to providing reference for promoting the high-quality development of China's venous thromboembolism specialized nursing career.
4.Current status and influencing factors of nutrition support specialist nurses' knowledge, attitude and practice about nutrition nursing practice
Ni YANG ; Yuan XU ; Xinyi ZHOU ; Ge LIU ; Yanming DING ; Shuli GUO ; Qian LU ; Haibo DENG ; Ying LIU ; Yufen MA
Chinese Journal of Modern Nursing 2025;31(13):1698-1704
Objective:To investigate the current status of nutritional support specialist nurses' knowledge, attitude and practice about nutrition nursing practice and analyze their influencing factors, so as to provide reference for optimizing and improving the level of nutritional support specialist nurses' knowledge, attitude and practice, and constructing a training program for nutritional support specialist nurses.Methods:From October to November 2023, 557 nutritional support specialist nurses in 28 provinces, autonomous regions, and municipalities directly under the central government of China were selected for the survey using the convenience sampling method. General information questionnaire and Nutrition Nursing Practice Knowledge, Attitude and Practice Questionnaire were used to conduct the survey. Multiple linear regression was used to explore the influencing factors of knowledge, attitude and practice.Results:A total of 557 questionnaires were distributed and 507 questionnaires were effectively recovered, with an effective recovery rate of 91.0%. The nutrition nursing practice knowledge dimension scores, attitude dimension scores, and practice dimension scores of 507 nutritional support specialist nurses were 30.00 (28.00, 31.00) , 47.00 (41.00, 50.00) , (22.65±6.77) , respectively. Multiple linear regression analyses showed that education was an influencing factor in the knowledge dimension of nutrition nursing practice among nutritional support nurse specialists ( P<0.05) ; title, hospital level, and years of experience as a nutritional support nurse specialist were influencing factors in the attitude dimension of nutrition nursing practice ( P<0.05) . Conclusions:Nutritional support specialist nurses have a good knowledge base of nutrition nursing practice and a positive attitude, but their practices need to be further improved. Knowledge, attitude, and practice are affected by multiple factors such as education, title, hospital level, and number of years in the professional field. In the process of nurse specialist training, managers should pay attention to the learning needs of nurses at different levels, carry out targeted training, establish a standard workflow for nurse specialists, and emphasize the construction of talents in primary hospitals, so as to promote the high-quality development of nutrition support specialist nurses.
5.Role and value of nurses in nutritional screening and assessment of hospitalized patients
Yuan XU ; Yanming DING ; Ni YANG ; Ge LIU ; Qian LU ; Ying LIU ; Shuli GUO ; Yufen MA
Chinese Journal of Modern Nursing 2025;31(13):1687-1691
The participation of nurses in nutritional screening and assessment is not only the foundation for achieving full coverage of nutritional screening and assessment for hospitalized patients, but also an important guarantee for preventing and improving adverse clinical outcomes in hospitalized patients. Nurses should start by distinguishing between the concepts of nutritional screening and nutritional assessment, selecting patient-appropriate nutritional screening and assessment tools, and accurately timing nutritional screening and assessment to correctly perform nutritional screening and assessment. At the same time, nurses have a unique role and value in identifying nutritional risks in hospitalized patients, performing nutritional screening and assessment, and multidisciplinary nutritional diagnosis and treatment. Although nurses face many challenges in practice, they can address these challenges through artificial intelligence empowerment, the development of nutritional screening and assessment standard processes, the provision of health education to assist patients in self-management, and the establishment of training systems.
6.Investigation and analysis of the current status of picc-associated thrombosis prevention nursing among surgical nurses
Ning ZHANG ; Yuan XU ; Liyun ZHU ; Qiaodan LU ; Ranxun AN ; Xinyi ZHOU ; Yufen MA ; Haibo DENG ; Lei WANG ; Jianhua SUN ; Yu WANG ; Xiaojie WANG
Chinese Journal of Modern Nursing 2025;31(17):2302-2308
Objective:To investigate the current status of peripherally inserted central catheter (PICC) -associated thrombosis prevention nursing practices among surgical nurses, and to provide a scientific basis for targeted future interventions.Methods:A convenience sampling method was used to select 3 151 surgical nurses from tertiary hospitals in 11 provinces and municipalities who attended the Surgical Nursing Academic Symposium of the Chinese Nursing Association between April and May 2023. The survey utilized a standardized questionnaire assessing current practices in PICC-associated thrombosis prevention among clinical nurses.Results:A total of 3 151 questionnaires were distributed, and 2 341 valid responses were collected, yielding a valid response rate of 74.29% (2 341/3 151) . Among the respondents, the training rate on PICC-associated thrombosis prevention was only 62.45% (1 462/2 341) , and just 1.28% (30/2 341) had received full-time (off-duty) training. The usage rate of standardized procedures for PICC-related thrombosis prevention was 92.40% (2 163/2 341) , and the risk assessment rate was 79.79% (1 868/2 341) . Compared to urology and cardiothoracic surgery departments, breast surgery departments had significantly higher rates of thrombosis risk assessment ( P<0.05) . Additionally, 56.69% (1 327/2 341) of surgical nurses used risk assessment tools specific to PICC-associated thrombosis. Among non-pharmacological prevention measures, the implementation rate of encouraging patients to perform grip strength exercises was only 68.26% (1 598/2 341) . Conclusions:The current level of PICC-associated thrombosis prevention nursing among surgical nurses needs further improvement. Efforts should be strengthened in professional training, implementation of standardized protocols, risk assessment, and non-pharmacological interventions.
7.Clinical practice status of nutrition support care among specialized nurses in ICUs
Xinyi ZHOU ; Jianhua SUN ; Haibo DENG ; Lei WANG ; Xiaojie WANG ; Yu WANG ; Ranxun AN ; Manna SHAO ; Ni YANG ; Yufen MA ; Yuan XU
Chinese Journal of Nursing 2025;60(20):2514-2519
Objective To investigate the current nursing practice of nurses specializing in nutritional support in ICUs and analyze their influencing factors in order to improve the training program and promote the development of standardized and precise nursing practice.Methods Convenience sampling method was used to select nutritional support nurses in ICUs in 29 provinces(autonomous regions and municipalities)from October 2023 to March 2025,and the self-developed questionnaire on nursing practice behaviors of nutritional support nurses in ICUs was used to conduct the survey.SPSS 21.0 software was used for descriptive analysis and multiple linear regression analysis.Results A total of 774 questionnaires were distributed,and 766 valid questionnaires were collected,with a recovery rate of 98.97%,and the score of the questionnaire on nursing practice behaviors of nurses specializing in nutritional support in ICU was(90.41±1 1.82).The results of multiple linear regression analysis showed that gender,presence of a nutritional support nursing team in the hospital,a standardized process of nutritional support nursing in the department,clear positional responsibilities of the nutritional support nursing team members,and inclusion of the nutritional support status of the patients in the quality management of the department were the factors influencing the nursing practice behavior scores of the nurses specializing in nutritional support in ICUs(P<0.05).Conclusion Nurses in the ICUs have a high level of nursing practice behavior,but there is a need for further standardization in parenteral nutrition infusion and monitoring of complications.ICU nursing managers should formulate improvement strategies to address the weaknesses of clinical practice,strengthen nutritional support training,and improve the quality management program,and further improve the practical ability of nurses specializing in nutritional support.
8.Effects of miR-483-3p on hypoxia/reoxygenation-induced apoptosis and pyroptosis in cardiomyocytes
Yufen LU ; Xiaoming ZHENG ; Shaojuan WEI ; Liqin CHEN ; Tongtong XU ; Xiangwei LÜ
The Journal of Practical Medicine 2025;41(3):339-346
Objective To investigate the effects of miR-483-3p on hypoxia/reoxygenation(H/R)-induced apoptosis and pyroptosis of H9c2 cardiomyocytes and its possible mechanism.Methods Rat H9c2 cardiomyocytes were cultured in vitro,adeno-associated virus-infected H9c2 and the H/R model were constructed by triple-air incuba-tor,and the cells were randomly divided into blank control(Sham)group,model(H/R)group,AAV-miR-483-3p mimic+H/R(AAV-miR-483-3p)group,AAV-miR-483-3p negative control+H/R(AAV-NC)group.The growth status of cells in each group was observed using an inverted microscope;cell proliferation activity was detected by cell counting kit-8(CCK-8);LDH release by lactate dehydrogenase(LDH)kit;apoptosis rate by flow cytometry;apoptosis by notched end labeling(TUNEL).Western blot(WB)was used to detect the expression levels of IL-1β and GSDMD proteins in each group.Results Compared with the Sham group,the H/R group showed abnormal cell status and increased cell death,decreased cell activity,increased LDH release,increased apoptosis rate and apopto-sis level,and increased expression levels of IL-1β and GSDMD proteins(P<0.05);compared with the H/R group,the AAV-miR-483-3p group showed improved cell status and less cell death,increased cell proliferation activity,increased LDH release,and increased IL-1β and GSDMD protein expression levels(P<0.05).Compared with the H/R group,the AAV-miR-483-3p group showed improved cell status and less cell death,increased cell proliferation activity,decreased LDH release,decreased apoptosis rate and apoptosis level,and decreased expression of IL-1β and GSDMD proteins(P<0.05).Conclusion Over-expression of miR-483-3p can improve H/R-inducedH9c2 cardiomyocyte injury by enhancing cell activity and cell metabolism,and inhibiting apoptosis and cell charring.
9.3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discovery.
Chao XU ; Runduo LIU ; Yufen YAO ; Wanyi HUANG ; Zhe LI ; Hai-Bin LUO
Journal of Pharmaceutical Analysis 2025;15(6):101257-101257
Structural optimization of lead compounds is a crucial step in drug discovery. One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. One of the deep molecular generative model approaches preserves the scaffold while generating drug-like molecules, thereby accelerating the molecular optimization process. Deep molecular diffusion generative models simulate a gradual process that creates novel, chemically feasible molecules from noise. However, the existing models lack direct interatomic constraint features and struggle with capturing long-range dependencies in macromolecules, leading to challenges in modifying the scaffold-based molecular structures, and creates limitations in the stability and diversity of the generated molecules. To address these challenges, we propose a deep molecular diffusion generative model, the three-dimensional (3D) equivariant diffusion-driven molecular generation (3D-EDiffMG) model. The dual strong and weak atomic interaction force-based long-range dependency capturing equivariant encoder (dual-SWLEE) is introduced to encode both the bonding and non-bonding information based on strong and weak atomic interactions. Additionally, a gate multilayer perceptron (gMLP) block with tiny attention is incorporated to explicitly model complex long-sequence feature interactions and long-range dependencies. The experimental results show that 3D-EDiffMG effectively generates unique, novel, stable, and diverse drug-like molecules, highlighting its potential for lead optimization and accelerating drug discovery.
10.Clinical practice status of nutrition support care among specialized nurses in ICUs
Xinyi ZHOU ; Jianhua SUN ; Haibo DENG ; Lei WANG ; Xiaojie WANG ; Yu WANG ; Ranxun AN ; Manna SHAO ; Ni YANG ; Yufen MA ; Yuan XU
Chinese Journal of Nursing 2025;60(20):2514-2519
Objective To investigate the current nursing practice of nurses specializing in nutritional support in ICUs and analyze their influencing factors in order to improve the training program and promote the development of standardized and precise nursing practice.Methods Convenience sampling method was used to select nutritional support nurses in ICUs in 29 provinces(autonomous regions and municipalities)from October 2023 to March 2025,and the self-developed questionnaire on nursing practice behaviors of nutritional support nurses in ICUs was used to conduct the survey.SPSS 21.0 software was used for descriptive analysis and multiple linear regression analysis.Results A total of 774 questionnaires were distributed,and 766 valid questionnaires were collected,with a recovery rate of 98.97%,and the score of the questionnaire on nursing practice behaviors of nurses specializing in nutritional support in ICU was(90.41±1 1.82).The results of multiple linear regression analysis showed that gender,presence of a nutritional support nursing team in the hospital,a standardized process of nutritional support nursing in the department,clear positional responsibilities of the nutritional support nursing team members,and inclusion of the nutritional support status of the patients in the quality management of the department were the factors influencing the nursing practice behavior scores of the nurses specializing in nutritional support in ICUs(P<0.05).Conclusion Nurses in the ICUs have a high level of nursing practice behavior,but there is a need for further standardization in parenteral nutrition infusion and monitoring of complications.ICU nursing managers should formulate improvement strategies to address the weaknesses of clinical practice,strengthen nutritional support training,and improve the quality management program,and further improve the practical ability of nurses specializing in nutritional support.

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