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Crystal Structures of 2-Aminobenzothiazole-based Inhibitors in Complexes with Urokinase-type Plasminogen Activator

Chinese j.urnal of Structural Chemistry 2009年第11期28卷 1427-1432页

作者：江龙光于海洋袁彩王俊东陈荔清 edward j. meehand 黄子祥黄明东 State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterThe Chinese Academy of Sciences Graduate School of the Chinese Academy of Sciences College of Chemistry and Chemical Engineering Fuzhou University Laboratory for Structural Biology Department of ChemistryGraduate Programs of BiotechnologyChemistry and Materials ScienceUniversity of Alabama in Huntsville

Urokinase-type plasminogen activator （uPA） plays a crucial role in the regulation of plasminogen activation, tumor cell adhesion and migration. The inhibition of uPA activity is a promising mechanism for anti-cancer therapy. Most current uPA inhibitors employ a highly basic group （either amidine or guanidine group） to target the S1 pocket of uPA active site, which leads to poor oral bioavailability. Here we study the possibility of using less basic 2-aminobenzothiazole （ABT） as S1 pocket binding group. We report the crystal structures of uPA complexes with ABT or 2-amino-benzothiazole-6-carboxylic acid ethyl ester （ABTCE）. The inhibitory constants of these two inhibitors were measured by a chromogenic competitive assay, and it was found that ABTCE is a better inhibitor for uPA （Ki = 656 μM） than ABT （Ki = 5.03 mM）. This work shows that 2-amniobenzothiazole can be used as P1 group which may have better oral bioavailability than the commonly used amidine or guanidine group. We also found the ethyl ester group occupies the characteristic oxyanion hole and contacts to uPA 37- and 60-loops. Such work provides structural information for further improvements of potency and selectivity of this new class of uPA inhibitor.

关键词： urokinase-type plasminogen activator 2-aminobenzothiazole,2-amino-benzothiazole-6-carboxylic acid ethyl ester P1 group

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Z-Score in Fetal Echocardiography–Is there Still Room for New Studies?

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Congenital Heart Disease 2024年第3期19卷 305-314页

作者： Marcio Fragoso Vieira Nathalie j.anne Bravo-Valenzuela edward Arauj. j.nior Department of Obstetrics Paulista School of MedicineFederal University of São Paulo(EPM-UNIFESP)São Paulo-SP04023-062Brazil Department of Obstetrics Federal University of Ceará(UFC)Sobral-CE60020-181Brazil Department of Pediatrics Pediatric CardiologySchool of MedicineFederal University of Rio de Janeiro(UFRJ)Rio de Janeiro-RJ21941-853Brazil

Congenital heart disease(CHD)is the most common type of birth defect,representing a significant cause of peri-natal morbidity and *** diagnosis of such anomalies is crucial for improving *** pro-tocols recommend a qualitative assessment of cardiac structures using two-dimensional ultrasound(2DUS)and color Doppler *** cases of suspected abnormalities,quantitative assessments through cardiac structure measurements and reference curves can aid in accurate *** to centiles widely employed in obste-trics,Z-scores provide more precise quantification of various cardiac structures,particularly at the extremes of the *** the development of reference curves and Z-scores has progressed over the past two decades,a lack of standardization in measurements and statistical methodology for their determination is *** reference curves requires adherence to specific recommendations to improve their *** purpose of this study is to provide a narrative review of the maj.r studies that have generated reference values for cardiac struc-tures using 2DUS and Z-scores,to evaluate their methodology,and to provide a summary of the results.

关键词： Z-scores reference ranges fetal echocardiography

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Heat and Mass Transfer for a Nanofluid Flow in Fluidized Bed Dryer in Presence of Induced Magnetic Field

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j.urnal of Applied Mathematics and Physics 2024年第4期12卷 1401-1425页

作者： Kiptum j. Purity Mathew N. Kinyanj.i edward R. Onyango Pan African University Institute for Basic Sciences Technology and Innovation Nairobi Kenya Department of Pure and Applied Mathematics Jomo Kenyatta University of Agriculture and Technology Nairobi Kenya

This research entails the study of heat and mass transfer of nanofluid flow in a fluidized bed dryer used in tea drying processes in presence of induced magnetic field. A mathematical model describing the fluid flow in a Fluidized bed dryer was developed using the nonlinear partial differential equations. Due to their non-linearity, the equations were solved numerically by use of the finite difference method. The effects of physical flow parameters on velocity, temperature, concentration and magnetic induction profiles were studied and results were presented graphically. From the mathematical analysis, it was deduced that addition of silver nanoparticles into the fluid flow enhanced velocity and temperature profiles. This led to improved heat transfer in the fluidized bed dryer, hence amplifying the tea drying process. Furthermore, it was noted that induced magnetic field tends to decrease the fluid velocity, which results in uniform distribution of heat leading to efficient heat transfer between the tea particles and the fluid, thus improving the drying process. The research findings provide information to industries on ways to optimize thermal performance of fluidized bed dryers.

关键词： Heat Transfer Induced Magnetic Field Nanofluid Fluidized Bed Dryer

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Weight regain after intragastric balloon for pre-surgical weight loss

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World j.urnal of Gastrointestinal Surgery 2024年第7期16卷 2040-2046页

作者： Danielle Abbitt Kevin Choy Alexandra Kovar Teresa S j.nes Krzysztof j.Wikiel edward L j.nes Department of Surgery University of ColoradoAuroraCO 80045United States Department of Surgery Rocky Mountain Regional Veteran Affairs Medical CenterAuroraCO 80045United States

BACKGROUND Over one-third of Americans carry the diagnosis of obesity,many also with obesity-related *** can place patients at increased risk of operative and postoperative *** intragastric balloon has been shown to aid in minor weight loss,however its weight recidivism in patients requiring short interval weight loss has not been well *** To evaluate weight loss,ability to undergo successful elective surgery after intragastric balloon placement,and weight management after balloon *** This study is a retrospective review of patients in a single academic institution undergoing intragastric balloon placement from 2019-2023 to aid in weight loss prior to undergoing elective *** outcomes including weight loss,duration of balloon placement,successful elective surgery,weight regain postballoon and post-procedure complications were *** criteria included those with balloon in place at time of *** Thirty-three patients completed intragastric balloon therapy from 2019-2023 as a bridge to elective *** patients were required to participate in a 12-month weight management program to be eligible for balloon *** surgeries included incisional hernia repair,umbilical hernia repair,inguinal hernia repair,and knee and hip *** average age at placement was 53 years±11 years,maj.rity(91%)were *** average duration of intragastric balloon therapy was 186 days±41 *** average weight loss was 14.0 kg±7.4 kg and with an average percent excess body weight loss of 30.0%(7.9%-73.6%).Over half of the patients(52.0%)achieved the goal of 30-50 lbs(14-22 kg)weight ***-one patients(64%)underwent their intended elective surgery,2 patients(6%)deferred surgery due to symptom relief with weight loss ***-one of the patients(64%)have documented weights in 3 months after balloon removal,in these patients the maj.rity(76%)gained weight after balloon *** pat

关键词： Intragastric balloon Weight loss Obesity Bariatric Body mass index

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Surgeon preferences in the treatment of thumb carpometacarpal osteoarthritis

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World j.urnal of Orthopedics 2024年第5期15卷 435-443页

作者： edward j.Wu Bradley W Fossum Wyatt Vander Voort Christopher O Bayne Robert M Szabo Department of Orthopedic Surgery University of Minnesota Medical SchoolMinneapolisMN 55455United States Department of Orthopaedic Surgery UC Davis School of MedicineSacramentoCA 95817United States

BACKGROUND Primary thumb carpometacarpal(CMC)osteoarthritis is one of the most common conditions encountered by hand *** the vast number of operations that have been proposed,none have demonstrated results significantly superior to trapeziectomy *** The purpose of our study was to determine why surgeons opt for their technique in treating CMC *** A cross-sectional survey of active members of the American Society for Surgery of the Hand was conducted to evaluate the reasons behind their preferred technique in the treatment of isolated thumb CMC *** were contacted by email once and provided with a link to a de-identified survey consisting of 5 treatment questions and 5 demographic *** Of 950 responses were received.40.5%of surgeons preferred trapeziectomy+ligament reconstruction tendon interposition(LRTI),followed by trapeziectomy+suspensionplasty(28.2%),suture button suspension(5.9%),trapeziectomy alone(4.6%),prosthetic arthroplasty(3.2%),arthrodesis(1.1%),and other(6.6%).Proponents of trapeziectomy+LRTI cited familiarity(73.2%),exposure during fellowship(48.8%)and less proximal migration(60%)to be the main reasons affecting their *** who preferred trapeziectomy+suspensionplasty most reported simplicity(74.9%),fewer complications(45.3%),less proximal migration(43.8%),and avoidance of autogenous tissue harvest(42.7%).Advocates of suture button suspension cited avoidance of autogenous tissue harvest(80.4%),shorter immobilization(76.8%),and quicker recovery(73.2%)with their *** of trapeziectomy alone cited simplicity(97.7%),fewer complications(86.4%),and avoidance of autogenous tissue harvest(59.1%).In their comments,45%of surgeons choosing trapeziectomy alone cited evidence as an additional *** of prosthetic arthroplasty cited improved pinch strength(83.3%)and improved range of motion(63.3%),while those preferring arthrodesis cited better pinch strength(90%)and freque

关键词： Thumb carpometacarpal Osteoarthritis Trapeziectomy Ligament reconstruction tendon interposition Suspensionplasty Preferences Trends

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For cervical cancer screening,which test is better,and forwhom?

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Gynecology and Obstetrics Clinical Medicine 2024年第2期4卷 77-78页

作者： edward j.Mayeaux j. Yun Zhao USC School of Medicine Columbia Affiliate of Family and Preventive Medicine USC School of Medicine LibraryColumbiaSouth CarolinaUSA Peking University People's Hospital BeijingChina

In their j.nuary 2024 article,Vahteristo et al reported the results of their prospective randomised trial comparing human papillomavirus(HPV)-basedcervical cancer screening versus cytologyyscreening gin Southern *** study examined using high-risk HPV(hrHPV)-based cervical cancer screening in Finland,a country with awell-established,high-qualitycytology screening programme and a low incidence of cervical *** 236000 individuals were involved in this long-term follow-up of the Finnish randomised HPV screening *** authors calculated the cervical cancer incidence and mortality rate ratios using Poisson regression.

关键词： cervical cancer mortality

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Modeling of Total Dissolved Solids (TDS) and Sodium Absorption Ratio (SAR) in the edwards-Trinity Plateau and Ogallala Aquifers in the Midland-Odessa Region Using Random Forest Regression and eXtreme Gradient Boosting

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j.urnal of Geoscience and Environment Protection 2024年第5期12卷 218-241页

作者： Azuka I. Udeh Osayamen j. Imarhiagbe Erepamo j. Omietimi Department of Geoscience University of Texas Permian Basin Odessa Texas USA Department of Geology University of Pretoria Pretoria South Africa

Efficient water quality monitoring and ensuring the safety of drinking water by government agencies in areas where the resource is constantly depleted due to anthropogenic or natural factors cannot be overemphasized. The above statement holds for West Texas, Midland, and Odessa Precisely. Two machine learning regression algorithms (Random Forest and XGBoost) were employed to develop models for the prediction of total dissolved solids (TDS) and sodium absorption ratio (SAR) for efficient water quality monitoring of two vital aquifers: edward-Trinity (plateau), and Ogallala aquifers. These two aquifers have contributed immensely to providing water for different uses ranging from domestic, agricultural, industrial, etc. The data was obtained from the Texas Water Development Board (TWDB). The XGBoost and Random Forest models used in this study gave an accurate prediction of observed data (TDS and SAR) for both the edward-Trinity (plateau) and Ogallala aquifers with the R2 values consistently greater than 0.83. The Random Forest model gave a better prediction of TDS and SAR concentration with an average R, MAE, RMSE and MSE of 0.977, 0.015, 0.029 and 0.00, respectively. For the XGBoost, an average R, MAE, RMSE, and MSE of 0.953, 0.016, 0.037 and 0.00, respectively, were achieved. The overall performance of the models produced was impressive. From this study, we can clearly understand that Random Forest and XGBoost are appropriate for water quality prediction and monitoring in an area of high hydrocarbon activities like Midland and Odessa and West Texas at large.

关键词： Water Quality Prediction Predictive Modeling Aquifers Machine Learning Regression eXtreme Gradient Boosting

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Integrated Single-cell Multiomic Analysis of HIV Latency Reversal Reveals Novel Regulators of Viral Reactivation

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Genomics, Proteomics & Bioinformatics 2024年第1期22卷 67-88页

作者： Manickam Ashokkumar Wenwen Mei j.ckson j.Peterson Yuriko Harigaya David M.Murdoch David M.Margolis Caleb Kornfein Alex Oesterling Zhicheng Guo Cynthia D.Rudin Yuchao j.ang edward P.Browne Department of Medicine University of North Carolina at Chapel HillChapel HillNC 27599USA HIV Cure Center University of North Carolina at Chapel HillChapel HillNC 27599USA Department of Biostatistics University of North Carolina at Chapel HillChapel HillNC 27599USA Department of Microbiology and Immunology University of North Carolina at Chapel HillChapel HillNC 27599USA Department of Genetics University of North Carolina at Chapel HillChapel HillNC 27599USA Department of Medicine Duke UniversityDurhamNC 27708USA Department of Computer Science Duke UniversityDurhamNC 27708USA Department of Statistics Texas A&M UniversityCollege StationTX 77843USA Department of Biology Texas A&M UniversityCollege StationTX 77843USA Department of Biomedical Engineering Texas A&M UniversityCollege StationTX 77843USA

Despite the success of antiretroviral therapy,human immunodeficiency virus(HIV)cannot be cured because of a reservoir of latently infected cells that evades *** understand the mechanisms of HIV latency,we employed an integrated single-cell RNA sequencing(scRNA-seq)and single-cell assay for transposase-accessible chromatin with sequencing(scATAC-seq)approach to simultaneously profile the transcriptomic and epigenomic characteristics of~125,000 latently infected primary CD4^(+)T cells after reactivation using three different latency reversing *** expressed genes and differentially accessible motifs were used to examine transcriptional pathways and transcription factor(TF)activities across the cell *** identified cellular transcripts and TFs whose expression/activity was correlated with viral reactivation and demonstrated that a machine learning model trained on these data was 75%-79%accurate at predicting viral ***,we validated the role of two candidate HIV-regulating factors,FOXP1 and GATA3,in viral *** data demonstrate the power of integrated multimodal single-cell analysis to uncover novel relationships between host cell factors and HIV latency.

关键词： HIV latency reversal Primary CD4þT cell Single-cell multiomics HIV-regulating factor Machine learning

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Machine Learning and Statistical Analysis in Groundwater Monitoring for Total Dissolved Solids Assessment in Winkler County, Texas

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j.urnal of Geoscience and Environment Protection 2024年第6期12卷 1-29页

作者： Azuka I. Udeh Osayamen j. Imarhiagbe Erepamo j. Omietimi Abdulqudus O. Mohammed Oluwatomilola Andre-Obayanj. Department of Geoscience University of Texas Permian Basin Odessa USA Department of Geology University of Pretoria Pretoria South Africa Department of Geology University of Benin Benin Nigeria

This research aims to develop reliable models using machine learning algorithms to precisely predict Total Dissolved Solids (TDS) in wells of the Permian basin, Winkler County, Texas. The data for this contribution was obtained from the Texas Water Development Board website (TWDB). Five hundred and ninety-three samples were obtained from two hundred and ninety-eight wells in the study area. The wells were drilled at different county locations into five aquifers, including Pecos Valley, Dockum, Capitan Reef, edward Trinity, and Rustler aquifers. A total of fourteen different water quality parameters were used, and they include Potential hydrogen (pH), Sodium, Chloride, Magnesium, Fluoride, TDS, Specific Conductance, Nitrate, Total Hardness, Calcium, Temperature, Well Depth, Sulphate, and Bicarbonates. Four machine learning regression algorithms were developed to get a good model to help predict TDS in this area: Decision Tree regression, Linear regression, Support Vector Regression, and K-nearest neighbor. The study showed that the Decision Tree produced the best model with attributes like the coefficient of determination R2 = 1.00 and 0.96 for the training and testing, respectively. It also produced the lowest score of mean absolute error MAE = 0.00 and 0.04 for training and testing, respectively. This study will reduce the cost of obtaining different water quality parameters in TDS determination by leveraging machine learning to use only the parameters contributing to TDS, thereby helping researchers obtain only the parameters necessary for TDS prediction. It will also help the authorities enact policies that will improve the water quality in areas where drinking water availability is a challenge by providing important information for monitoring and assessing groundwater quality.

关键词： Machine Learning Regression Aquifers Winkler County Sinkholes

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Advances in shape measurement in the digital world

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Particuology 2016年第3期14卷 19-31页

作者： Xiaodong j.a edward j. Garboczi School of Chemical and Process Engineering University of Leeds Leeds IS2 9JT. UK Material Measurement Laboratory National Institute of Standards and Technology Boulder CO 80305. USA

The importance of particle shape in terms of its effects on the behaviour of powders and other particulate systems has long been recognised, but particle shape information has been rather difficult to obtain and use until fairly recently, unlike its better-known counterpart, particle size. However, advances in computing power and 3D image acquisition and analysis techniques have resulted in maj.r progress being made in the measurement, description and application of particle shape information in recent years. Because we are now in a digital era, it is fitting that many of these advanced techniques are based on digital technology. This review article aims to trace the development of these new techniques, highlight their contributions to both academic and practical applications, and present a perspective for future developments.

关键词： Particle shape Digital methods Shape measurement Spherical harmonics X-ray tomography

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