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Ambroxol,the cough expectorant with neuroprotective effects

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Neural Regeneration Research 2024年第11期19卷 2345-2346页

作者： kristin Patzwaldt salvador Castaneda-Vega Werner siemens Imaging Center Department of Preclinical Imaging and RadiopharmacyEberhard Karls University TuebingenTuebingenGermany Department of Nuclear Medicine and Clinical Molecular Imaging University Clinic TuebingenTuebingenGermany

Ambroxol hydrochloride(2-amino-3,5-dibromo-N-methylbenzylamine hydrochloride)has been used as a mucolytic agent in the treatment of respiratory diseases since the late 1970s.Its effects on mucus membranes such as mucus disruption,increased mucus production,and low toxicity profile were addressed in its original German patent in 1966.These first described properties have kept Ambroxol available worldwide and over the counter in the pharmaceutical market to this day.

关键词： protective agent German

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Analytical evaluation of steady-state solute distribution in through- diffusion and membrane behavior test under non-perfectly flushing boundary conditions

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第1期16卷 258-267页

作者： Guannian Chen Yuchao Li kristin Msample-Lord shan Tong school of Civil&Environmental Engineering and Geography science Ningbo UniversityNingbo315211China MOE Key Laboratory of soft soils and Geoenvironmental Engineering College of Civil Engineering and ArchitectureZhejiang UniversityHangzhou310058China Ningbo ZCONE High-tech Company Limited Ningbo315000China Department of Civil and Environmental Engineering Villanova UniversityVillanovaPAUSA

The through-diffusion and membrane behavior testing procedure using a closed-system apparatus has been widely used for concurrent measurement of diffusion and membrane efficiency coefficients of low-permeability clay-based barrier materials.However,the common assumption of perfectly flushing conditions at the specimen boundaries could induce errors in analyses of the diffusion coefficients and membrane efficiencies.In this study,an innovative pseudo three-dimensional(3D)analytical method was proposed to evaluate solute distribution along the boundary surfaces of the soil-porous disks system,considering the non-perfectly flushing conditions.The results were consistent with numerical models under two scenarios considering different inflow/outflow positions.The proposed model has been demonstrated to be an accurate and reliable method to estimate solute distributions along the bound-aries.The calculated membrane efficiency coefficient and diffusion coefficient based on the proposed analytical method are more accurate,resulting in up to 50%less relative error than the traditional approach that adopts the arithmetic mean value of the influent and effluent concentrations.The retar-dation factor of the clay specimen also can be calculated with a revised cumulative mass approach.Finally,the simulated transient solute transport matched with experimental data from a multi-stage through-diffusion and membrane behavior test,validating the accuracy of the proposed method.

关键词： Diffusion testing Membrane behavior Coupled transport Clay barrier Transport modeling

Liquid subcutaneous Levodopa-Carbidopa ND0612 Effects on Motor symptoms in Individuals with Parkinson’s Disease: A systematic Review and Meta-Analysis

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Advances in Parkinson's Disease 2024年第2期13卷 9-25页

作者： Paula Abola Mitchell Wolden kristin Lefebvre Department of Clinical Research University of Jamestown Jamestown ND USA

Objective: In the manuscript titled “Liquid subcutaneous Levodopa-Carbidopa ND0612 effects on motor symptoms in individuals with Parkinson’s Disease: A systematic review and meta-analysis”, the objective was to conduct a systematic review with meta-analysis to investigate the effects ND0612 24-hour dosing regimen has on motor symptoms in individuals with Parkinson’s Disease (PD). Introduction: ND0612 is a novel minimally invasive continuous subcutaneous delivery system of liquid Levodopa-Carbidopa being investigated for the treatment of PD in individuals experiencing motor symptoms. Methods: A systematic literature search was conducted in PubMed, Cochrane, and EBsCO databases to identify randomized controlled trials investigating the effects of ND0612 on motor symptoms in individuals with PD. Outcomes included the Unified Parkinson’s Disease Rating scale (UPDRs) Part II and Part III scores. Methodological quality was assessed using the Cochrane Grading of Recommendations Assessment, Development, and Evaluation approach. Meta-analysis was performed using a random effects model with the Dersimonian and Laird method to estimate the effects of the ND0612 24-hour dosing regimen on UPDRs Part II and Part III scores. Results: Three studies were included in our review. There were statistically significant reductions in UPDRs Part II scores (mean difference (MD) −3.299;95% confidence interval (CI) −3.438, −3.159) and in UPDRs Part III scores (MD −12.695;95% CI −24.428, −0.962) in the ND0612 24-hour dosing regimen. Results were based on very low certainty of evidence. Conclusion: Based on very low certainty evidence, the ND0612 24-hour dosing regimen is effective at improving motor symptoms in individuals with PD. Our findings suggest that ND0612 is more effective at improving UPDRs Part II and Part III scores in individuals with PD than other pharmacological and non-pharmacological treatments, warranting further study.

关键词： Parkinson’s Disease ND0612 Levodopa-Carbidopa Motor symptoms Motor Complications UPDRs

Metabolic syndrome and the urinary microbiome of patients undergoing percutaneous nephrolithotomy

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Asian Journal of Urology 2024年第2期11卷 316-323页

作者： Ryan A.Dornbier Chirag P.Doshi shalin C.Desai Petar Bajic Michelle Van Kuiken Mark Khemmani Ahmer V.Farooq Larissa Bresler Thomas M.T.Turk Alan J.Wolfe kristin G.Baldea Loyola University Medical Center Department of UrologyMaywoodILUSA Loyola University Chicago Department of Microbiology and ImmunologyMaywoodILUSA

Objective:To identify possible stone-promoting microbes,we compared the profiles of microbes grown from stones of patients with and without metabolic syndrome(Mets).The association between Mets and urinary stone disease is well established,but the exact pathophysiologic relationship remains unknown.Recent evidence suggests urinary tract dysbiosis may lead to increased nephrolithiasis risk.Methods:At the time of percutaneous nephrolithotomy,bladder urine and stone fragments were collected from patients with and without Mets.Both sample types were subjected to expanded quantitative urine culture(EQUC)and 16 s ribosomal RNA gene sequencing.Results:Fifty-seven patients included 12 controls(21.1%)and 45 Mets patients(78.9%).Both cohorts were similar with respect to demographics and non-Mets comorbidities.No controls had uric acid stone composition.By EQUC,bacteria were detected more frequently in Mets stones(42.2%)compared to controls(8.3%)(p=0.041).Bacteria also were more abundant in stones of Mets patients compared to controls.To validate our EQUC results,we performed 16 s ribosomal RNA gene sequencing.In 12/16(75.0%)sequence-positive stones,EQUC reliably isolated at least one species of the sequenced genera.Bacteria were detected in both“infectious”and“non-infectious”stone compositions.Conclusion:Bacteria are more common and more abundant in Mets stones than control stones.Our findings support a role for bacteria in urinary stone disease for patients with Mets regardless of stone composition.

关键词： Nephrolithiasis Urolithiasis Metabolic syndrome Urinary microbiome Percutaneous nephrolithotomy

Impact loading in female runners with single and multiple bone stress injuries during fresh and exerted conditions

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Journal of sport and Health science 2023年第3期12卷 406-413页

作者： kristin L.Popp Jereme Outerleys sarah Gehman Margaret Garrahan sara Rudolph Elizabeth Loranger Kathryn E.Ackerman Adam s.Tenforde Mary L.Bouxsein Irene s.Davis Military Performance Division United States Army Research Institute of Environmental MedicineNatickMA 01760USA Endocrine Unit Massachusetts General HospitalHarvard Medical SchoolBostonMA 02114USA Department of Physical Medicine and Rehabilitation Spaulding Rehabilitation HospitalHarvard Medical SchoolCambridgeMA 02138USA Department of sports Medicine Boston Children's HospitalHarvard Medical SchoolBostonMA 02115USA Center for Advanced Orthopedic studies Beth Israel Deaconess Medical CenterHarvard Medical SchoolBostonMA 02215USA

Background:Bone stress injuries(BsIs)are common in female runners,and recurrent BsI rates are high.Previous work suggests an association between higher impact loading during running and tibial BsI.However,it is unknown whether impact loading and fatigue-related loading changes discriminate women with a history of multiple BsIs.This study compared impact variables at the beginning of a treadmill run to exertion andthe changes in those variables with exertion among female runners with no history of BsI as well as among those with a history of single or multiple BsIs.Methods:We enrolled 45 female runners(aged 18-40 years)for this cross-sectional study:having no history of diagnosed lower extremity BsI(N-BsI,n=14);a history of 1 lower extremity BsI(1-BsI,n=16);and diagnosed by imaging,or a history of multiple(>3)lower extremity BsIs(M-BsI,n=15).Participants completed a 5-km race speed run on an instrumented treadmill while wearing an Inertial Measurement Unit.The vertical average loading rate(VALR),vertical instantaneous loading rate(VILR),vertical stiffness during impact via instrumented treadmill,and tibial shock determined as the peak po sitive tibial acceleration via Inertial Measurement Unit were measured at the beginning and the end of the run.Results:There were no differences between groups in VALR,VILR,vertical stiffness,or tibial shock in a fresh or exerted condition.However,compared to N-BsI,women with M-BsI had greater increase with exertion in VALR(-1.8%vs.6.1%,p=0.01)and VILR(1.5%vs.4.8%,p=0.03).similarly,compared to N-BsI,vertical stiffness increased more with exertion among women with M-BsI(-0.9%vs.7.3%,p=0.006)and 1-BsI(-0.9%vs.1.8%,p=0.05).Finally,compared to N-BsI,the increase in tibial shock from fresh to exerted condition was greater among women with M-BsI(0.9%vs.5.5%,p=0.03)and 1-BsI(0.9%vs.11.2%,p=0.02).Conclusion:Women with 1-BsI or M-BsIs experience greater exertion-related increases in impact loading than women with N-BsI.These observations imply that exertion-related changes in gait biomecha

关键词： Biomechanics Bone stress injuries Fatigue Runners stress fracture

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A flexible and scalable scheme for mixing computed formation energies from different levels of theory

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npj Computational Materials 2022年第1期8卷 1857-1867页

作者： Ryan s.Kingsbury Andrew s.Rosen Ayush s.Gupta Jason M.Munro shyue Ping Ong Anubhav Jain shyam Dwaraknath Matthew K.Horton kristin A.Persson Department of Materials science and Engineering University of California BerkeleyBerkeleyCA94720USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Materials science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Miller Institute for Basic Research in science University of CaliforniaBerkeleyCA94720USA University of California san Diego La JollaCA92093USA Molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory(DFT),which now contain millions of calculations at the generalized gradient approximation(GGA)level of theory.It is now feasible to carry out high-throughput calculations using more accurate methods,such as meta-GGA DFT;however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing(GGA)calculations.Instead,we propose here a general procedure by which higher-fidelity,low-coverage calculations(e.g.,meta-GGA calculations for selected chemical systems)can be combined with lower-fidelity,high-coverage calculations(e.g.,an existing database of GGA calculations)in a robust and scalable manner.We then use legacy PBE(+U)GGA calculations and new r2sCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions,and discuss practical considerations for its implementation.

关键词： theory scheme theory

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Journal of sport and Health science 2023年第3期12卷 414-422页

作者： Joseph M.Bano Rebecca J.McAdams kristin J.Roberts Jingzhen Yang Lara B.McKenzie Center for Injury Research and Policy Abigail Wexner Research Institute at Nationwide Children's HospitalColumbusOH 43205USA Department of Pediatrics The Ohio State UniversityCollege of MedicineColumbusOH 43205USA Division of Epidemiology The Ohio State UniversityCollege of Public HealthColumbusOH 43210USA

Background:Lacrosse is one of the fastest-growing sports in the United states.Its rules regarding permitted contact differ by sex and age.There are no known studies using a nationally representative data set to analyze lacrosse injury patterns over several years by sex and age in the youth population.Methods:A retrospective analysis was performed using data from the National Electronic Injury surveillance system for youth aged 11-18 years who were treated for lacrosse-related injuries in U.s.emergency departments from 2000 to 2016.Based on our review of the case narratives,we created and coded a new injury-mechanism variable.We generated national estimates from 6406 cases.Results:An estimated 206,274 lacrosse-related injuries to youths aged 11-18 years were treated in U.s.emergency departments from 2000 to 2016.The rate of injuries per 10,000 significantly increased from 1.9 in 2000 to a peak of 5.3 in 2012(psignificant decrease to 3.4 in 2016(p=0.020).Injury mechanism,body part injured,and diagnosis differed by sex.Boys were 1.62 times(95%confidence interval(95%CI):1.25-2.09)more likely than girls to be injured by player-to-player contact.Girls were 2.21 times(95%CI:1.96-2.49)more likely than boys to have non-contact injuries.Overall,as age increased,the percentage of injuries from lacrosse sticks decreased and player-toplayer contact increased.Conclusion:Despite additional protective regulations in the sport,lacrosse is an important source of injury where we continue to see differences by sex and age.This study supports the continuation,modification,and addition of rules aimed at reducing lacrosse injury risk.

关键词： Lacrosse National Electronic Injury surveillance system sex differences Youth injuries

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Topological graph-based analysis of solid-state ion migration

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npj Computational Materials 2023年第1期9卷 1337-1341页

作者： Jimmy-Xuan shen Haoming Howard Li Ann Rutt Matthew K.Horton kristin A.Persson Materials science Division Lawrence Livermore National LaboratoryLivermoreCAUSA Materials sciences Division Lawrence Berkeley National LaboratoryBerkeleyUSA Department of Material science and Engineering University of CaliforniaBerkeleyCAUSA Molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyUSA

To accelerate the development of ion conducting materials,we present a general graph-theoretic analysis framework for ion migration in any crystalline structure.The nodes of the graph represent metastable sites of the migrating ion and the edges represent discrete migration events between adjacent sites.starting from a collection of possible metastable migration sites,the framework assigns a weight to the edges by calculating the individual migration energy barriers between those sites.Connected pathways in the periodic simulation cell corresponding to macroscopic ion migration are identified by searching for the lowest-cost cycle in the periodic migration graph.To exemplify the utility of the framework,we present the automatic analyses of Li migration in different polymorphs of VO(PO_(4)),with the resulting identification of two distinct crystal structures with simple migration pathways demonstrating overalls.

关键词： analysis migration metastable

High-throughput predictions of metal-organic framework electronic properties:theoretical challenges,graph neural networks,and data exploration

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npj Computational Materials 2022年第1期8卷 1053-1062页

作者： Andrew s.Rosen Victor Fung Patrick Huck Cody T.O’Donnell Matthew K.Horton Donald G.Truhlar kristin A.Persson Justin M.Notestein Randall Q.snurr Department of Materials science and Engineering University of CaliforniaBerkeleyCA94720USA Miller Institute for Basic Research in science University of CaliforniaBerkeleyBerkeleyCA94720USA Materials science Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Department of Chemical and Biological Engineering Northwestern UniversityEvanstonIL60208USA Center for Nanophase Materials sciences Oak Ridge National LaboratoryOak RidgeTN37831USA Energy Technologies Area Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Department of Chemistry Chemical Theory Centerand Minnesota Supercomputing InstituteUniversity of MinnesotaMinneapolisMN55455USA Molecular Foundry Lawrence Berkeley National LaboratoryBerkeleyCA94720USA

With the goal of accelerating the design and discovery of metal–organic frameworks(MOFs)for electronic,optoelectronic,and energy storage applications,we present a dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional approximations.Compared to more accurate hybrid functionals,we find that the widely used PBE generalized gradient approximation(GGA)functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic character.However,an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3d transition metal cations.With regards to partial atomic charges,we find that different density functional approximations predict similar charges overall,although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of reference.Much more significant differences in partial atomic charges are observed when comparing different charge partitioning schemes.We conclude by using the dataset of computed MOF properties to train machine-learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work,paving the way for future high-throughput screening studies.To encourage exploration and reuse of the theoretical calculations presented in this work,the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

关键词： charges electronic centers