Springer最新文献

筛选
英文 中文
French Type Vertical Flow Constructed Wetland as a Sustainable Solution for Domestic Sewage Treatment. 法式垂直流人工湿地作为生活污水处理的可持续解决方案。
IF 2.7 3区 环境科学与生态学
Environmental Management Pub Date : 2025-08-01 Epub Date: 2025-06-10 DOI: 10.1007/s00267-025-02186-2
Shivraj Anand, Deepak Gupta, Chhavi Siwach, Jens Nowak, Heribert Rustige, Virendra Kumar Mishra
{"title":"French Type Vertical Flow Constructed Wetland as a Sustainable Solution for Domestic Sewage Treatment.","authors":"Shivraj Anand, Deepak Gupta, Chhavi Siwach, Jens Nowak, Heribert Rustige, Virendra Kumar Mishra","doi":"10.1007/s00267-025-02186-2","DOIUrl":"10.1007/s00267-025-02186-2","url":null,"abstract":"<p><p>In order to mitigate the risk posed by discharge of untreated wastewater and enhance the quality of wastewater prior to its release or reuse, it is important to adopt nature based treatment technologies. The current study was performed with objective to treat the primary treated sewage collected from a traditional Moving Bed Biofilm Reactor (MBBR) based Sewage treatment plant (STP) by using a two-stage French Type Vertical Flow Constructed Wetland (FVFCW). This pilot-scale study was undertaken in Banaras Hindu University Campus Varanasi, Uttar Pradesh. The wetland unit was a two-stage Vertical Flow Constructed Wetland system (VFCW) filled with two different filter media gravel & sand and planted with two different macrophytes Canna indica and Typha latifolia which was operated for Sustainable treatment of primary sewage. The VFCW was operated at three different Hydraulic loading rate (HLR) i.e. 1800, 2700, 3600 L/day for nine months. The VFCW performed for the treatment of different physicochemical parameters at given loading rates. The maximum removal efficiency of 72.37, 76.47, 100, 87.23, 41.41, 40.77 27.07% was recorded for COD, BOD, Turbidity, TSS, TDS, Phosphate and Ammonia respectively. Most of the Parameters showed maximum removal efficiency at HLR 2700 L/day. The study suggested that Experimental VFCW can be a sustainable solution for wastewater treatment in remote and rural areas of India as well small colonies due to its eco-friendly, cost-effective, low maintenance cost and lack of operational expertise.</p>","PeriodicalId":543,"journal":{"name":"Environmental Management","volume":" ","pages":"2078-2088"},"PeriodicalIF":2.7,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144257035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Circ_0000758 Facilitates Bladder Cancer Cell Growth, Migration and Angiogenesis Via Severing as miR-1236-3p Sponge. Circ_0000758 作为 miR-1236-3p 海绵可促进膀胱癌细胞的生长、迁移和血管生成。
IF 2.1 4区 生物学
Biochemical Genetics Pub Date : 2025-08-01 Epub Date: 2024-06-13 DOI: 10.1007/s10528-024-10855-w
Qiang Chi, Zhiyong Wang, Hui Xu, Hongyang Li, Dianbin Song
{"title":"Circ_0000758 Facilitates Bladder Cancer Cell Growth, Migration and Angiogenesis Via Severing as miR-1236-3p Sponge.","authors":"Qiang Chi, Zhiyong Wang, Hui Xu, Hongyang Li, Dianbin Song","doi":"10.1007/s10528-024-10855-w","DOIUrl":"10.1007/s10528-024-10855-w","url":null,"abstract":"<p><p>Circular RNA (circRNA) has been reported to regulate the development of bladder cancer (BCa). However, the role of circ_0000758 in BCa progression is unknown. Circ_0000758 and miR-1236-3p expression, as well as ZEB2 mRNA expression were determined by qRT-PCR. BCa cell biological functions were determined by MTT assay, EdU assay, flow cytometry, wound healing assay and tube formation assay. Protein expression was detected by western blot analysis. RNA pull-down assay and dual-luciferase reporter assay were used to confirm RNA interaction. Xenograft mice models were constructed to assess the effect of circ_0000758 on BCa tumor growth. Circ_0000758 had increased expression in BCa tissues and cells. Circ_0000758 silencing could inhibit BCa cell growth, migration, angiogenesis in vitro, and tumor growth in vivo. Circ_0000758 served as a molecular sponge for miR-1236-3p, and miR-1236-3p inhibitor reversed circ_0000758 knockdown-mediated the inhibition effect on BCa cell progression. ZEB2 was targeted by miR-1236-3p, and its overexpression also revoked the suppressive effect of miR-1236-3p on BCa cell growth, migration, and angiogenesis. Besides, circ_0000758 knockdown also restrained BCa tumor growth. Circ_0000758 might promote BCa cell growth, migration, and angiogenesis by regulating the miR-1236-3p/ZEB2 axis.</p>","PeriodicalId":482,"journal":{"name":"Biochemical Genetics","volume":" ","pages":"3031-3046"},"PeriodicalIF":2.1,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141309367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First Insight into the Phylogenetic Diversity of Bovicola caprae Infesting Goats of Different Agro-climatic Locations in India. 首次揭示印度不同农业气候条件下山羊感染 Bovicola caprae 的系统发育多样性。
IF 2.1 4区 生物学
Biochemical Genetics Pub Date : 2025-08-01 Epub Date: 2024-07-13 DOI: 10.1007/s10528-024-10886-3
Aman D Moudgil, Anil K Nehra, Ankur Sharma, Santosh Patel, Sukhdeep Vohra
{"title":"First Insight into the Phylogenetic Diversity of Bovicola caprae Infesting Goats of Different Agro-climatic Locations in India.","authors":"Aman D Moudgil, Anil K Nehra, Ankur Sharma, Santosh Patel, Sukhdeep Vohra","doi":"10.1007/s10528-024-10886-3","DOIUrl":"10.1007/s10528-024-10886-3","url":null,"abstract":"<p><p>Bovicola caprae is an important obligate ectoparasite of goats worldwide including India. The present study aimed at the molecular confirmation, phylogenetics and population structure analyses of B. caprae infesting goats of three different agro-climatic locations in India, by targeting the mitochondrial cytochrome C oxidase subunit 1 (cox1) genetic marker. The phylogenetic tree exhibited the presence of two different lineages of B. caprae. The sequences generated herein clustered in lineage 2 along with the GenBank™ archived sequences from China and Iran. The sequences generated herein also showed the circulation of sub-lineages of B. caprae in India based on the analysis of pairwise genetic distances between sequences and median-joining haplotype network. The population structure analyses revealed low nucleotide (0.00353 ± 0.00291 and 0.02694 ± 0.00363) and high haplotype (0.667 ± 0.314 and 0.618 ± 0.104) diversities for the present study isolates as well as for the complete dataset, respectively, which evinced a recent demographic expansion. High genetic differentiation (F<sub>ST</sub> value = 0.97826) and low gene flow (N<sub>m</sub> = 0.00556) were also recorded in the different lineages/populations. In conclusion, the present study addressed the research gap and provided the first insight into the phylogenetics of the goat louse B. caprae and highlighted the circulation of sub-lineages of the ectoparasite in India.</p>","PeriodicalId":482,"journal":{"name":"Biochemical Genetics","volume":" ","pages":"3465-3478"},"PeriodicalIF":2.1,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141603139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Association between the temperature difference and acute exacerbation of chronic obstructive pulmonary disease in Lanzhou, China. 中国兰州地区气温差异与慢性阻塞性肺疾病急性加重的关系
IF 3 3区 地球科学
International Journal of Biometeorology Pub Date : 2025-08-01 Epub Date: 2025-05-23 DOI: 10.1007/s00484-025-02947-y
Hongran Ma, Furong Qu, Jiyuan Dong, Jiancheng Wang
{"title":"Association between the temperature difference and acute exacerbation of chronic obstructive pulmonary disease in Lanzhou, China.","authors":"Hongran Ma, Furong Qu, Jiyuan Dong, Jiancheng Wang","doi":"10.1007/s00484-025-02947-y","DOIUrl":"10.1007/s00484-025-02947-y","url":null,"abstract":"<p><p>The aim of this study was to use the distributed lag non-linear model (DLNM) to investigate the association between temperature differences (including temperature change between neighboring days (TCN) and diurnal temperature range (DTR)) and acute exacerbation of chronic obstructive pulmonary disease (AECOPD) outpatient visits. We also stratify by sex (male, female) and age (< 65 years, 65-74 years and ≥ 75 years). The results showed that the maximum relative risk (RR) of low temperature for AECOPD outpatient visits was 1.175 (95% CI: 1.095-1.261) at lag 0. Risk estimates showed that the RR of AECOPD outpatient visits with extremely high DTR at lag 10 days was 1.017 (95% CI: 1.001-1.035). As for TCN, the risk of outpatient in AECOPD patients was found when exposed to low TCN with the most significant single-day effect at lag 0 (RR = 1.051, 95% CI: 1.016-1.088). Overall, the elderly (≥ 75 years) and males were more susceptible to lower temperature, lower TCN, and higher DTR than females, patients aged < 65 years and patients aged 65-74 years. This study concluded that exposure to low temperature, high DTR and low TCN were associated with an increased risk of AECOPD outpatient visits, indicating that patients with AECOPD need to take proactive actions in the face of temperature variation. Special consideration should be given to vulnerable populations, including males and the elderly (≥ 75 years).</p>","PeriodicalId":588,"journal":{"name":"International Journal of Biometeorology","volume":" ","pages":"2013-2033"},"PeriodicalIF":3.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144126210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Association of a hotter climate with lower wind speed and increased cardiovascular hospitalizations in a tropical dryland. 热带旱地较热的气候与较低的风速和心血管住院率增加的关系。
IF 3 3区 地球科学
International Journal of Biometeorology Pub Date : 2025-08-01 Epub Date: 2025-05-28 DOI: 10.1007/s00484-025-02949-w
Klézio Silva Monte, Alexandre Cunha Costa, Clara Beatriz Costa da Silva, Rafaella Pessoa Moreira
{"title":"Association of a hotter climate with lower wind speed and increased cardiovascular hospitalizations in a tropical dryland.","authors":"Klézio Silva Monte, Alexandre Cunha Costa, Clara Beatriz Costa da Silva, Rafaella Pessoa Moreira","doi":"10.1007/s00484-025-02949-w","DOIUrl":"10.1007/s00484-025-02949-w","url":null,"abstract":"<p><p>Climate change can lead to an increase in major adverse cardiovascular events (MACE), but little is known about the long-term effects of this change on the prevalence of hospitalizations for stroke and acute myocardial infarction (AMI) in tropical drylands. Therefore, this study evaluated the association between trends in stroke and AMI hospitalizations and climatic variables (CVs) (2008-2019) in a large tropical semi-arid region at municipality scale. Initially, the trend components of the monthly time series for hospitalizations due to stroke, AMI, and CVs were calculated. Then, the association between the trends in stroke and AMI hospitalizations and CVs was analyzed using a generalized additive model. Finally, the study investigated whether the trends in stroke and AMI hospitalizations and CVs for each municipality were increasing, decreasing, or insignificant. Among the 14 municipalities studied, all showed a significant association between stroke and AMI hospitalizations and CVs, with the association being more pronounced for AMI than for stroke. Overall, MACE showed an increasing trend, with 10 municipalities exhibiting an increasing trend for stroke and 12 for AMI. The increasing trend in stroke and AMI was associated with a rising trend in air temperature and with a declining trend in wind speed. No consistent pattern was found for absolute humidity and precipitation. This study supports the need to implement strategies for the prevention of MACE, considering the impact of climate change, such as monitoring open space meteorological variables, extreme heat campaigns, and the implementation of urban green spaces.</p>","PeriodicalId":588,"journal":{"name":"International Journal of Biometeorology","volume":" ","pages":"2035-2044"},"PeriodicalIF":3.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144155455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluating potential direct and carry-over weather effects on production performance in a divergently selected Merino flock. 评价天气对不同选择的美利奴羊群生产性能的潜在直接和附带影响。
IF 3 3区 地球科学
International Journal of Biometeorology Pub Date : 2025-08-01 Epub Date: 2025-05-28 DOI: 10.1007/s00484-025-02946-z
P G Theron, T S Brand, S W P Cloete, J H C van Zyl
{"title":"Evaluating potential direct and carry-over weather effects on production performance in a divergently selected Merino flock.","authors":"P G Theron, T S Brand, S W P Cloete, J H C van Zyl","doi":"10.1007/s00484-025-02946-z","DOIUrl":"10.1007/s00484-025-02946-z","url":null,"abstract":"","PeriodicalId":588,"journal":{"name":"International Journal of Biometeorology","volume":" ","pages":"1999-2012"},"PeriodicalIF":3.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144155456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"地球科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bioanalysis of monodisperse HO-PEG8-OH polymers in MCF-7 cells by UHPLC-MS/MS coupled with μ-SPE to improve greenness and sensitivity. 采用UHPLC-MS/MS联合μ-SPE对MCF-7细胞中单分散HO-PEG8-OH聚合物进行生物分析,提高绿色度和灵敏度。
IF 3.8 2区 化学
Analytical and Bioanalytical Chemistry Pub Date : 2025-08-01 Epub Date: 2025-06-25 DOI: 10.1007/s00216-025-05954-5
Luyao Yu, Meichen Liu, Ziyi Niu, Jiarui Zhang, Yue Deng, Xinyue Zhou, Jiansong You, Hongyu Xue, Lei Yin, Meiyun Shi
{"title":"Bioanalysis of monodisperse HO-PEG<sub>8</sub>-OH polymers in MCF-7 cells by UHPLC-MS/MS coupled with μ-SPE to improve greenness and sensitivity.","authors":"Luyao Yu, Meichen Liu, Ziyi Niu, Jiarui Zhang, Yue Deng, Xinyue Zhou, Jiansong You, Hongyu Xue, Lei Yin, Meiyun Shi","doi":"10.1007/s00216-025-05954-5","DOIUrl":"10.1007/s00216-025-05954-5","url":null,"abstract":"<p><p>Monodisperse polyethylene glycol (PEG) derivatives offer significant advantages over conventional polydisperse PEGs for biomedical applications due to their precisely defined molecular structures. This study establishes an eco-efficient, selective, and sensitive analytical assay integrating microscale solid-phase extraction (μ-SPE) with ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) to investigate the cellular uptake of HO-PEG<sub>8</sub>-OH polymers in MCF-7 cells. The method achieved greater than 91% recovery from 20 μL lysates using M-PEG<sub>6</sub>-OH as the internal standard, with validated linearity (10-1000 ng/mL, R > 0.997), accuracy (relative error <  ± 7.49%), and precision (RSD < 7.50%). The novelty of the assay is the harmonization of analytical performance with green analytical chemistry principles. The validated method provides a robust platform for studying monodisperse PEG derivatives while addressing growing demands for sustainable analytical technologies. Green analytical chemistry metric assessments confirmed the environmental sustainability of the method. Cellular pharmacokinetic analysis revealed time-/concentration-dependent uptake kinetics of HO-PEG<sub>8</sub>-OH polymers in MCF-7 cells, showing 3.2-fold accumulation between 0.5 and 48 h exposure. These findings offer important insights for PEG-based drug delivery system optimization and establish a new standard for environmentally conscious bioanalytical method development.</p>","PeriodicalId":462,"journal":{"name":"Analytical and Bioanalytical Chemistry","volume":" ","pages":"4383-4394"},"PeriodicalIF":3.8,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144482739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational modeling of vacuum-assisted delivery: biomechanics of maternal soft tissues. 真空辅助分娩的计算模型:母体软组织的生物力学。
IF 3 3区 医学
Biomechanics and Modeling in Mechanobiology Pub Date : 2025-08-01 Epub Date: 2025-06-19 DOI: 10.1007/s10237-025-01977-0
Rita Moura, Dulce A Oliveira, Nina Kimmich, Renato M Natal Jorge, Marco P L Parente
{"title":"Computational modeling of vacuum-assisted delivery: biomechanics of maternal soft tissues.","authors":"Rita Moura, Dulce A Oliveira, Nina Kimmich, Renato M Natal Jorge, Marco P L Parente","doi":"10.1007/s10237-025-01977-0","DOIUrl":"10.1007/s10237-025-01977-0","url":null,"abstract":"<p><p>Childbirth is a complex process influenced by physiological, mechanical, and hormonal factors. While natural vaginal delivery is the safest, it is not always feasible due to diverse circumstances. In such cases, assisted delivery techniques, such as vacuum-assisted delivery (VAD), may facilitate vaginal birth. However, this technique can be associated with a higher risk of maternal injuries, potentially resulting in long-term conditions such as pelvic organ prolapse or incontinence. This study investigates the biomechanical impact of VAD on maternal tissues, aiming to reduce these risks. A finite element model was developed to simulate VAD, incorporating maternal musculature, a deformable fetal head, and a vacuum cup. Twelve simulations were conducted, varying contraction durations, resting intervals, and the number of pulls required for fetal extraction. Results revealed that prolonged contraction durations, coupled with extended resting intervals, lead to a reduction in pelvic floor stress. Elevated stress levels were observed when fetal extraction involved two pulls, with an 8.43% decrease in maximum stress from two pulls to four. The peak stress recorded was 0.81 MPa during a 60-second contraction, followed by a 60-second rest period. These findings indicate that longer maneuvers may reduce trauma, as extended pulls allow muscles more time to relax and recover during both contraction and rest phases. Furthermore, an increased number of pulls extends the duration of the maneuver, facilitating fetal rotation and improved adjustment to the birth canal. This study offers crucial insights into the biomechanics of childbirth, providing clinicians with valuable information to enhance maternal outcomes and refine assisted delivery techniques.</p>","PeriodicalId":489,"journal":{"name":"Biomechanics and Modeling in Mechanobiology","volume":" ","pages":"1435-1446"},"PeriodicalIF":3.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12245992/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144323998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Python tools for structural tasks in chemistry. 用于化学结构任务的 Python 工具。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2025-08-01 Epub Date: 2024-05-14 DOI: 10.1007/s11030-024-10889-7
Fedor V Ryzhkov, Yuliya E Ryzhkova, Michail N Elinson
{"title":"Python tools for structural tasks in chemistry.","authors":"Fedor V Ryzhkov, Yuliya E Ryzhkova, Michail N Elinson","doi":"10.1007/s11030-024-10889-7","DOIUrl":"10.1007/s11030-024-10889-7","url":null,"abstract":"<p><p>In recent decades, the use of computational approaches and artificial intelligence in the scientific environment has become more widespread. In this regard, the popular and versatile programming language Python has attracted considerable attention from scientists in the field of chemistry. It is used to solve a variety of chemical and structural problems, including calculating descriptors, molecular fingerprints, graph construction, and computing chemical reaction networks. Python offers high-quality visualization tools for analyzing chemical spaces and compound libraries. This review is a list of tools for the above tasks, including scripts, libraries, ready-made programs, and web interfaces. Inevitably this manuscript does not claim to be an all-encompassing handbook including all the existing Python-based structural chemistry codes. The review serves as a starting point for scientists wishing to apply automatization or optimization to routine chemistry problems.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":"3733-3752"},"PeriodicalIF":3.9,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140920653","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
GraphkmerDTA: integrating local sequence patterns and topological information for drug-target binding affinity prediction and applications in multi-target anti-Alzheimer's drug discovery. GraphkmerDTA:整合局部序列模式和拓扑信息进行药物-靶点结合亲和力预测及在多靶点抗阿尔茨海默病药物发现中的应用。
IF 3.9 2区 化学
Molecular Diversity Pub Date : 2025-08-01 Epub Date: 2025-01-10 DOI: 10.1007/s11030-024-11065-7
Zuolong Zhang, Gang Luo, Yixuan Ma, Zhaoqi Wu, Shuo Peng, Shengbo Chen, Yi Wu
{"title":"GraphkmerDTA: integrating local sequence patterns and topological information for drug-target binding affinity prediction and applications in multi-target anti-Alzheimer's drug discovery.","authors":"Zuolong Zhang, Gang Luo, Yixuan Ma, Zhaoqi Wu, Shuo Peng, Shengbo Chen, Yi Wu","doi":"10.1007/s11030-024-11065-7","DOIUrl":"10.1007/s11030-024-11065-7","url":null,"abstract":"<p><p>Identifying drug-target binding affinity (DTA) plays a critical role in early-stage drug discovery. Despite the availability of various existing methods, there are still two limitations. Firstly, sequence-based methods often extract features from fixed length protein sequences, requiring truncation or padding, which can result in information loss or the introduction of unwanted noise. Secondly, structure-based methods prioritize extracting topological information but struggle to effectively capture sequence features. To address these challenges, we propose a novel deep learning model named GraphkmerDTA, which integrates Kmer features with structural topology. Specifically, GraphkmerDTA utilizes graph neural networks to extract topological features from both molecules and proteins, while fully connected networks learn local sequence patterns from the Kmer features of proteins. Experimental results indicate that GraphkmerDTA outperforms existing methods on benchmark datasets. Furthermore, a case study on lung cancer demonstrates the effectiveness of GraphkmerDTA, as it successfully identifies seven known EGFR inhibitors from a screening library of over two thousand compounds. To further assess the practical utility of GraphkmerDTA, we integrated it with network pharmacology to investigate the mechanisms underlying the therapeutic effects of Lonicera japonica flower in treating Alzheimer's disease. Through this interdisciplinary approach, three potential compounds were identified and subsequently validated through molecular docking studies. In conclusion, we present not only a novel AI model for the DTA task but also demonstrate its practical application in drug discovery by integrating modern AI approaches with traditional drug discovery methodologies.</p>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":"3147-3164"},"PeriodicalIF":3.9,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信