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High-throughput computational screening and in vitro evaluation identifies 5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione(C3),as a novel EGFR—HER2 dual inhibitor in gastric tumors

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Oncology Research 2024年第2期32卷 251-259页

作者： MESFER AL SHAHRANI REEM GAHTANI MOHAMMAD ABOHASSAN MOHAMMAD ALSHAHRANI YASSER ALRAEY AYED DERA MOHAMMAD RAJEH ASIRI PRASANNA RAJAGOPALAN department of clinical Laboratory sciences College of Applied Medical SciencesKing Khalid UniversityAbhaSaudi Arabia

Gastric cancers are caused primarily due to the activation and amplification of the EGFR or HER2 kinases resulting in cell proliferation,adhesion,angiogenesis,and metastasis.Conventional therapies are ineffective due to the intra-tumoral heterogeneity and concomitant genetic mutations.Hence,dual inhibition strategies are recommended to increase potency and reduce cytotoxicity.In this study,we have conducted computational high-throughput screening of the ChemBridge library followed by in vitro assays and identified novel selective inhibitors that have a dual impediment of EGFR/HER2 kinase activities.Diversity-based High-throughput Virtual Screening(D-HTVS)was used to screen the whole ChemBridge small molecular library against EGFR and HER2.The atomistic molecular dynamic simulation was conducted to understand the dynamics and stability of the protein-ligand complexes.EGFR/HER2 kinase enzymes,KATOIII,and Snu-5 cells were used for in vitro validations.The atomistic Molecular Dynamics simulations followed by solvent-based Gibbs binding free energy calculation of top molecules,identified compound C3(5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-1H-isoindole-1,3(2H)-dione)to have a good affinity for both EGFR and HER2.The predicted compound,C3,was promising with better binding energy,good binding pose,and optimum interactions with the EGFR and HER2 residues.C3 inhibited EGFR and HER2 kinases with IC50 values of 37.24 and 45.83 nM,respectively.The GI50 values of C3 to inhibit KATOIII and Snu-5 cells were 84.76 and 48.26 nM,respectively.Based on these findings,we conclude that the identified compound C3 showed a conceivable dual inhibitory activity on EGFR/HER2 kinase,and therefore can be considered as a plausible lead-like molecule for treating gastric cancers with minimal side effects,though testing in higher models with pharmacokinetic approach is required.

关键词： Dual inhibitor Drug discovery EGFR/HER2 kinase Gastric cancer High-throughput screening

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Assessment of tear film parameters post-treatment with commercial eyelid cleaning wipes:a pilot study

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International Journal of Ophthalmology(English edition) 2024年第4期17卷 659-664页

作者： Amal Aldarwesh Ali Almustanyir Raied Fagehi Khalaf Alruways Abdulaziz Bin Turki Mansour Alghamdi Muteb Khalaf Alanazi Balsam Alabdulkader Wafa Alotaibi Mosaad Alhassan department of Optometry College of Applied Medical SciencesKing Saud UniversityRiyadh 11433Saudi Arabia

AIM:To investigate the short-term effects of commercially available eyelid-cleaning wipes on film parameters.METHODS:This study enrolled 48 healthy participants aged 20-35y(both males and females).clinical assessment included the Ocular Surface Disease Index(OSDI)questionnaire,non-invasive tear break-up time(NITBUT),tear meniscus height(TMH),and lipid layer pattern(LLP).Based on these initial results,participants were categorized as either non-dry eye or dry eye.Participants in each group were randomly allocated to either Blephaclean■or Systane■treatments.Changes in NITBUT,TMH,and LLP levels before and after lid wipe treatment were assessed.RESULTS:The dry eye group exhibited significantly higher OSDI scores and lower NITBUT and TMH levels than in the non-dry eye group(P0.05).Similarly,the LLP levels were significantly improved with Systane■(P<0.001)post-treatment compared to individuals in the non-dry eye group.However,the dry eye subjects showed higher posttreatment LLP levels than the untreated group(P<0.02).CONCLUSION:The short-term effects of Systane®eyelid wipes on tear film parameters suggest their effectiveness in dry eye disease.Nonetheless,further exploration of their long-term impact is essential to justify their cost effectiveness and efficacy in treating both aqueous deficiency and evaporative dryness.

关键词： dry eye lid wipes tear break-up time tear meniscus height

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In vitro engineered models of neurodegenerative diseases

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BIOCELL 2024年第1期48卷 79-96页

作者： ZEHRA GÜL MORÇIMEN ŞEYMA TAŞDEMIR AYLIN ŞENDEMIR Bioengineering department Graduate School of Natural and Applied SciencesEge UniversityIzmir35040Türkiye Bioengineering department Faculty of Engineering and Natural ScienceCelal Bayar UniversityManisa45110Türkiye Bioengineering department Ege UniversityIzmir35040Türkiye department of Biomedical Technologies Graduate School of Natural and Applied SciencesEge UniversityIzmir35040Türkiye

Neurodegeneration is a catastrophic process that develops progressive damage leading to functional andstructural loss of the cells of the nervous system and is among the biggest unavoidable problems of our age.Animalmodels do not reflect the pathophysiology observed in humans due to distinct differences between the neuralpathways,gene expression patterns,neuronal plasticity,and other disease-related mechanisms in animals andhumans.Classical in vitro cell culture models are also not sufficient for pre-clinical drug testing in reflecting thecomplex pathophysiology of neurodegenerative diseases.Today,modern,engineered techniques are applied to developmulticellular,intricate in vitro models and to create the closest microenvironment simulating biological,biochemical,and mechanical characteristics of the in vivo degenerating tissue.In THIS review,the capabilities and shortcomings ofscaffold-based and scaffold-free techniques,organoids,and microfluidic models that best reflect neurodegeneration invitro in the biomimetic framework are discussed.

关键词： Neurodegenerative diseases In vitro models Scaffolds Organoids Microfluidic devices

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Plant-based dietary patterns and risk of esophageal cancer:A prospective cohort study spanning 17 years

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Chinese Journal of Cancer Research 2024年第1期36卷 36-45页

作者： Xiaorui Zhang Feifan He Jiayue Li Ru Chen Xinqing Li Li Li Fen Liu Shaoming Wang Wenqiang Wei department of Epidemiology and Health Statistics School of Public HealthBeijing Municipal Key Laboratory of Clinical EpidemiologyCapital Medical UniversityBeijing 100069China National Central Cancer Registry office National Cancer Center/National Clinical Research Center for Cancer/Cancer HospitalChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100021China department of Cancer Epidemiology National Cancer Center/National Clinical Research Center for Cancer/Cancer HospitalChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100021China

Objective: Plant-based diets have multiple health benefits for cancers;however, little is known about the association between plant-based dietary patterns and esophageal cancer(EC).This study presents an investigation of the prospective associations among three predefined indices of plant-based dietary patterns and the risk of EC.Methods: We performed endoscopic screening for 15,709 participants aged 40-69 years from two high-risk areas of China from January 2005 to December 2009 and followed the cohort until December 31, 2022. The overall plant-based diet index(PDI), healthful plant-based diet index(h PDI), and unhealthful plant-based diet index(u PDI), were calculated using survey responses to assess dietary patterns. We applied Cox proportional hazard regression to estimate the multivariable hazard ratios(HRs) and 95% confidence intervals(95% CIs) of EC across 3plant-based diet indices and further stratified the analysis by subgroups.Results: The final study sample included 15,184 participants in the cohort. During a follow-up of 219,365person-years, 176 patients with EC were identified. When the highest quartile was compared with the lowest quartile, the pooled multivariable-adjusted HR of EC was 0.50(95% CI, 0.32-0.77) for h PDI. In addition, the HR per 10-point increase in the h PDI score was 0.42(95% CI, 0.27-0.66) for ECs. Conversely, u PDI was positively associated with the risk of EC, and the HR was 1.80(95% CI, 1.16-2.82). The HR per 10-point increase in the u PDI score was 1.90(95% CI, 1.26-2.88) for ECs. The associations between these scores and the risk of EC were consistent in most subgroups. These results remained robust in sensitivity analyses.Conclusions: A healthy plant-based dietary pattern was associated with a reduced risk of EC. Emphasizing the healthiness and quality of plant-based diets may be important for preventing the development of EC.

关键词： Esophageal cancer diet dietary pattern epidemiology nutrition prospective cohort study

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Aggregation-induced T_(1)/T_(2) contrast enhancement for magnetic resonance imaging-guided intraoperative surgery

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Science China Chemistry 2024年第6期67卷 2046-2055页

作者： Wenbo Sun Bin Yu Dianshuai Huang Chunhuan Jiang Wei Wang Jianhua Liu Zonghua Wang Lehui Lu State Key Laboratory of Electroanalytical Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022China College of Chemistry and Chemical Engineering Shandong Sino-Japanese Center for Collaborative Research of Carbon NanomaterialsQingdao Application Technology Innovation Center of Photoelectric Biosensing for Clinical Diagnosis and TreatmentQingdao UniversityQingdao266071China department of Radiology Second Hospital of Jilin UniversityChangchun130041China

Magnetic resonance imaging(MRI)plays an important role in precision medicine that is hampered by the lack of contrast agents with high efficiency and the ability to translate diagnostic accuracy into therapeutic intervention.Herein,we demonstrate a DNA-based MRI probe that overcomes previous single-mode enhancement and provides a mechanism of action for aggregationinduced dual-modal MRI signal enhancement.A facile method is developed to produce aggregated T_(1)/T_(2)dual-modal NaGdF_(4):Dy@PDA-DNA(PDA=polydopamine)MRI probes.When aggregated,this probe can further amplify MRI signal intensity and exhibit improved geometrical and positional stability in vivo.The performance of the NaGdF_(4):Dy@PDA-DNA MRI probe toward MRI-guided preoperative planning and visualization-guided surgery is verified using an orthotopic tumor-bearing mouse model.The result shows that the rapid metabolism of the degraded probe leads to the mitigation of long-term toxic effects.Therefore,the developed high-performance MRI probe is of great significance for enhancing MRI diagnostic accuracy into precision medical therapeutic interventions.

关键词： MRI probe DNA aggregation-induced T_(1)/T_(2)contrast enhancement precision medicine degradable probe

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Emergence of taurine as a therapeutic agent for neurological disorders

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Neural Regeneration Research 2024年第1期19卷 62-68页

作者： Ashok Jangra Priyanka Gola Jiten Singh Pooja Gond Swarnabha Ghosh Mahesh Rachamalla Abhijit Dey Danish Iqbal Mehnaz Kamal Punya Sachdeva Saurabh Kumar Jha Shreesh Ojha Dinesh Kumar Niraj Kumar Jha Hitesh Chopra Shing Cheng Tan department of Pharmaceutical sciences Central University of HaryanaMahendergarhHaryanaIndia department of Biology University of SaskatchewanSaskatoonSKCanada department of Life sciences Presidency UniversityKolkataWest BengalIndia department of Health Information Management College of Applied Medical SciencesBuraydah Private CollegesBuraydahSaudi Arabia department of Pharmaceutical Chemistry College of PharmacyPrince Sattam Bin Abdulaziz UniversityAl-KharjSaudi Arabia GloNeuro Vishwakarma RoadNoidaIndia department of Biotechnology School of Engineering&Technology(SET)Sharda UniversityGreater NoidaUttar PradeshIndia department of Pharmacology and Therapeutics College of Medicine and Health SciencesUnited Arab Emirates UniversityAl AinUnited Arab Emirates School of Bioengineering&Biosciences Lovely Professional UniversityPhagwaraIndia department of Biotechnology School of Applied&Life Sciences(SALS)Uttaranchal UniversityDehradunIndia Chitkara College of Pharmacy Chitkara UniversityPunjabIndia UKM Medical Molecular Biology Institute Universiti Kebangsaan MalaysiaKuala LumpurMalaysia

Taurine is a sulfur-containing,semi-essential amino acid that occurs naturally in the body.It alternates between inflammation and oxidative stress-mediated injury in various disease models.As part of its limiting functions,taurine also modulates endoplasmic reticulum stress,Ca^(2+)homeostasis,and neuronal activity at the molecular level.Taurine effectively protects against a number of neurological disorders,including stro ke,epilepsy,cerebral ischemia,memory dysfunction,and spinal cord injury.Although various therapies are available,effective management of these disorders remains a global challenge.Approximately 30 million people are affected worldwide.The design of taurine fo rmation co uld lead to potential drugs/supplements for the health maintenance and treatment of central nervous system disorders.The general neuroprotective effects of taurine and the various possible underlying mechanisms are discussed in this review.This article is a good resource for understanding the general effects of taurine on various diseases.Given the strong evidence for the neuropharmacological efficacy of taurine in various experimental paradigms,it is concluded that this molecule should be considered and further investigated as a potential candidate for neurotherapeutics,with emphasis on mechanism and clinical studies to determine efficacy.

关键词： antioxidant epilepsy γ-amino butyric acid neurodegenerative disorders neuroprotection oxidative stress spinal cord injury taurine

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Combining machine and deep transfer learning for mediastinal lymph node evaluation in patients with lung cancer

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虚拟现实与智能硬件（中英文） 2024年第3期6卷 226-238页

作者： Hui XIE Jianfang ZHANG Lijuan DING Tao TAN Qing LI department of Radiation Oncology Affiliated Hospital(Clinical College)of Xiangnan UniversityChenzhou 423000China Faulty of applied sciences Macao Polytechnic UniversityMacao 999078China department of Physical examination Beihu Centers for Disease Control and PreventionChenzhou 423000China department of Radiation Oncology the Third People's Hospital of Chenzhou CityChenzhou 423000China School of Medical Imaging Laboratory Science and RehabilitationXiangnan UniversityChenzhou 423000China

Background The prognosis and survival of patients with lung cancer are likely to deteriorate with metastasis.Using deep-learning in the detection of lymph node metastasis can facilitate the noninvasive calculation of the likelihood of such metastasis,thereby providing clinicians with crucial information to enhance diagnostic precision and ultimately improve patient survival and prognosis.Methods In total,623 eligible patients were recruited from two medical institutions.Seven deep learning models,namely Alex,GoogLeNet,Resnet18,Resnet101,Vgg16,Vgg19,and MobileNetv3(small),were utilized to extract deep image histological features.The dimensionality of the extracted features was then reduced using the Spearman correlation coefficient(r≥0.9)and Least Absolute Shrinkage and Selection Operator.Eleven machine learning methods,namely Support Vector Machine,K-nearest neighbor,Random Forest,Extra Trees,XGBoost,LightGBM,Naive Bayes,AdaBoost,Gradient Boosting Decision Tree,Linear Regression,and Multilayer Perceptron,were employed to construct classification prediction models for the filtered final features.The diagnostic performances of the models were assessed using various metrics,including accuracy,area under the receiver operating characteristic curve,sensitivity,specificity,positive predictive value,and negative predictive value.Calibration and decision-curve analyses were also performed.Results The present study demonstrated that using deep radiomic features extracted from Vgg16,in conjunction with a prediction model constructed via a linear regression algorithm,effectively distinguished the status of mediastinal lymph nodes in patients with lung cancer.The performance of the model was evaluated based on various metrics,including accuracy,area under the receiver operating characteristic curve,sensitivity,specificity,positive predictive value,and negative predictive value,which yielded values of 0.808,0.834,0.851,0.745,0.829,and 0.776,respectively.The validation set of the model was assessed using clinical decision curv

关键词： Machine learning Deep transfer learning Evaluation Mediastinal lymph node lung cancer patie

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Genome-resolved metagenomics of Venice Lagoon surface sediment bacteria reveals high biosynthetic potential and metabolic plasticity as successful strategies in an impacted environment

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Marine Life Science & Technology 2024年第1期6卷 126-142页

作者： Elisa Banchi Erwan Corre Paola Del Negro Mauro Celussi Francesca Malfatti National Institute of Oceanography and applied Geophysics OGS TriesteItaly FR2424 Station Biologique de RoscoffPlateforme ABiMS(Analysis and Bioinformatics for Marine Science)Sorbonne Universite CNRS29680 RoscoffFrance department of Life sciences University of TriesteTriesteItaly

Bacteria living in sediments play essential roles in marine ecosystems and deeper insights into the ecology and biogeochemistry of these largely unexplored organisms can be obtained from‘omics’approaches.Here,we characterized metagenome-assembled-genomes(MAGs)from the surface sediment microbes of the Venice Lagoon(northern Adriatic Sea)in distinct sub-basins exposed to various natural and anthropogenic pressures.MAGs were explored for biodiversity,major marine metabolic processes,anthropogenic activity-related functions,adaptations at the microscale,and biosynthetic gene clusters.Starting from 126 MAGs,a non-redundant dataset of 58 was compiled,the majority of which(35)belonged to(Alpha-and Gamma-)Proteobacteria.Within the broad microbial metabolic repertoire(including C,N,and S metabolisms)the potential to live without oxygen emerged as one of the most important features.Mixotrophy was also found as a successful lifestyle.Cluster analysis showed that different MAGs encoded the same metabolic patterns(e.g.,C fixation,sulfate oxidation)thus suggesting metabolic redundancy.Antibiotic and toxic compounds resistance genes were coupled,a condition that could promote the spreading of these genetic traits.MAGs showed a high biosynthetic potential related to antimicrobial and biotechnological classes and to organism defense and interactions as well as adaptive strategies for micronutrient uptake and cellular detoxification.Our results highlighted that bacteria living in an impacted environment,such as the surface sediments of the Venice Lagoon,may benefit from metabolic plasticity as well as from the synthesis of a wide array of secondary metabolites,promoting ecosystem resilience and stability toward environmental pressures.

关键词： Antibiotic resistance PAHs Biosynthetic gene clusters Microscale Mobilome Resistome

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Effectiveness of Acupoint Application in Patients with Pharyngeal Pain: Evidence from CHUNBO, A Prospective Real-World Study

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Chinese Journal of Integrative Medicine 2024年第1期30卷 18-24页

作者： MA Hang-kun WANG Yi-ming GUO Man-ping LI Chen-fei LI Rui GAO Rui Emergency department Xiyuan Hospital Affiliated to China Academy of Chinese Medical SciencesBeijing(100091)China National Medical Products Administration for Laboratory of clinical Research and Evaluation of Traditional Chinese Medicine Beijing(100091)China National clinical Research Center for Chinese Medicine Cardiology Beijing(100091)China Postdoctoral Workstation of Yabao Pharmaceutical Group Co. Ltd.YunchengShanxi Province(044602)China

Objective: To assess the outcomes after acupoint application in patients with pharyngeal pain in a real-world settings, and analyze the characteristics of effective population and prescription characteristics of acupoint application. Methods: Based on CHUNBO platform, patients with pharyngeal pain who were candidates for acupoint application on the basis of physician-evaluation, were enrolled in a nationwide, prospective, 69-week multicenter observational study from August 2020 to February 2022. Propensity score matching(PSM) was used to match the confounding factors and the association rules were used to analyze the characteristics of effective population and prescription characteristics of acupoint application. Outcome assessments included the disappearance rate of pharyngeal pain(within 3, 7, and 14 days), disappearance time of pharyngeal pain, as well as adverse events. Results: Of 7,699 enrolled participants, 6,693(86.9%) received acupoint application and 1,450(21.7%) with non-acupoint application. After PSM, there were 1,004 patients each in the application group(AG) and non-application group(NAG). The disappearance rate of pharyngeal pain in the AG at 3, 7, and 14 days were all higher than those in the NAG(Papplied to RN 8 most frequently(support 84.39%). A total of 1,324(17.2%) patients experienced AEs, and mainly occurred in the AG, with significant difference in the incidence of AEs be

关键词： acupoint application Chinese medicine pharyngeal pain multicentre effectiveness characters real-world study

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Single-cell transcriptomics systematically discloses the immune-inflammatory responses of peripheral blood mononuclear cells for diabetic nephropathy

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Genes & Diseases 2024年第4期11卷 82-85页

作者： Jiangpeng wu Nan Hu Baochun Guo Hualin Ma Lulin Xie Yisha Huang Siyu Xia Yuke Jiang Zhije Li Jigang Wang Xinzhou Zhang Zhen Liang department of Nephrology Shenzhen Key Laboratory of Kidney Diseasesand Shenzhen Clinical Research Centre for GeriatricsShenzhen People's Hospital(The Second Clinical Medical CollegeJinan UniversityThe First Affiliated HospitalSouthern University of Science and Technology)ShenzhenGuangdong 518020China department of Geriatrics and Shenzhen Clinical Research Centre for GeriatricsShenzhen People's Hospital(The Second Clinical Medical CollegeJinan UniversityThe First Affiliated HospitalSouthern University of Science and Technology)ShenzhenGuangdong 518020China State Key Laboratory for Quality Ensurance and Sustainable Use of Dao-di Herbs Artemisinin Research Centerand Institute of Chinese Materia MedicaChina Academy of Chinese Medical SciencesBeijing 100700China

Diabetic nephropathy(DN)has become the leading cause of end-stage renal disease with high morbidity and mortality among individuals with diabetes mellitus.Although functional alterations of renal infiltrating immune cells have been reported as part of the pathological mechanism of DN,the understanding of the immune response underlying peripheral blood mononuclear cells(PBMCs)in DN remains limited.Here,single-cell RNA sequencing(scRNA-seq)was used toprofile the transcriptomic signatures of PBMCs from DN patients.

关键词： nephropathy alterations mortality

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