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Correlation of docking energies with spectroscopic kinetic assays of potential xanthine oxidase substrates

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Journal of Biophysical Chemistry 2013年第1期4卷 22-27页

作者： amy L. Stockert Tarek m. mahfouz Brad Petersen Oluwaseun L. Fakunmoju Department of Pharmaceutical and Biomedical Sciences Raabe College of Pharmacy Ohio Northern University Ada USA Pharmacy Administration Ohio Health Grant Medical Center Columbus USA

Here we present a docking model that ranks compounds according to their potential effectiveness as a potential substrate or inhibitor. We utilize xanthine oxidase (XO), a multi-cofactor oxido-reductase which converts hypoxanthine to xanthine and xanthine to uric acid. During the reductive half reaction, electrons flow from the molybdopterin, to each of two Fe/S centers, and finally to FAD. During the oxidative half reaction, electrons are passed from the FAD to O2. Under ideal physiological conditions, this reduction of oxygen generates H2O2 and, under multiple turnover conditions, superoxide in amounts which is regulated by catalase and superoxide dismutase. Utilizing computer modeling predictions of the docking orientations and energies of a group of purine based structures was selected. Correlating computer estimations with steady state kinetic data, a rapid screening process for inhibittor prediction was highlighted. This method allows educated selection of likely inhibitors, thereby decreasing the time and supplies required to complete a traditional kinetic analysis screening. Results demonstrate the functionality and reliability of this method and have proven particularly useful in understanding binding orienttations or poses of each compound.

关键词： Xanthine Oxidase Computer modeling Docking Inhibitor Design Active Site model

Reversal of the diabetic bone signature with anabolic therapies in mice

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Bone Research 2023年第2期11卷 328-339页

作者： Silvia marino Nisreen Akel Shenyang Li meloney Cregor meghan Jones Betiana Perez Gaston Troncoso Jomeeka meeks Scott Stewart amy YSato Intawat Nookaew Teresita Bellido Department of Physiology and Cell Biology University of Arkansas for Medical SciencesLittle RockARUSA Central Arkansas Veterans Healthcare System John L.Mc Clellan Little RockLittle RockARUSA Department of Biostatistics University of Arkansas for Medical SciencesLittle RockARUSA Department of Biomedical Informatics University of Arkansas for Medical SciencesLittle RockARUSA Winthrop P.Rockefeller Cancer Institute University of Arkansas for Medical SciencesLittleRockARUSA

The mechanisms underlying the bone disease induced by diabetes are complex and not fully understood;and antiresorptive agents,the current standard of care,do not restore the weakened bone ***,we reveal the diabetic bone signature in mice at the tissue,cell,and transcriptome levels and demonstrate that three FDA-approved bone-anabolic agents correct *** decreased bone mineral density(BmD)and bone formation,damaged microarchitecture,increased porosity of cortical bone,and compromised bone ***(PTH),abaloparatide(ABL),and romosozumab/anti-sclerostin antibody(Scl-Ab)all restored BmD and corrected the deteriorated bone ***,PTH and more potently ABL induced similar responses at the tissue and gene signature levels,increasing both formation and resorption with positive balance towards bone *** contrast,Scl-Ab increased formation but decreased *** agents restored bone architecture,corrected cortical porosity,and improved mechanical properties of diabetic bone;and ABL and Scl-Ab increased toughness,a fracture resistance ***,all agents increased bone strength over the healthy controls even in the presence of severe *** findings demonstrate the therapeutic value of bone anabolic agents to treat diabetes-induced bone disease and suggest the need for revisiting the approaches for the treatment of bone fragility in diabetes.

关键词： signature porosity corrected

modelling for optimal control of SLS process

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Modelling for optimal control of SLS process

Exacerbated VEGF up-regulation accompanies diabetes-aggravated hemorrhage in mice after experimental cerebral ischemia and delayed reperfusion

第十九届中国控制会议

作者： S．H．Choi S．Samavedam amy m．m．Chan Department of Industrial and manufacturing Systems Engineering The University of Hong Kong Hong Kong Department of Industrial and manufacturing Systems Engineering The University of Hong Kong Hong Kong Department of Industrial and manufacturing Systems Engineering The University of Hong Kong Hong Kong

＜正＞The paper proposes a virtual reality system for modelling and optimal control of the Selective Laser Sintering （SLS） process. The system helps minimise manufacturing risks of prototypes early in the product development cycle, and hence shortens the costly Design-Build-Test cycle. It models and simulates the SLS process to tune up the process parameters for optimal fabrication control of prototypes. The system also simulates the layer building process of a prototype to estimate its surface accuracy and build-time.

关键词： SLS virtual prototyping modelling, process optimization

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Neural Regeneration Research 2022年第7期17卷 1566-1575页

作者： Angela Ka Wai Lai Tsz Chung Ng Victor Ka Lok Hung Ka Cheung Tam Chi Wai Cheung Sookja Kim Chung amy Cheuk Yin Lo Department of Ophthalmology Li Ka Shing Faculty of MedicineThe University of Hong KongHong Kong Special Administration RegionChina Department of Anesthesiology Laboratory and Clinical Research Institute for PainThe University of Hong KongHong Kong Special Administration RegionChina macao University of Science and Technology TaipaMacao Special Administration RegionChinaSchool of Biomedical SciencesThe State Key Laboratory of Pharmaceutical BiotechnologyThe University of Hong KongHong Kong Special Administration RegionChina

Reperfusion therapy is the preferred treatment for ischemic stroke,but is hindered by its short treatment window,especially in patients with diabetes whose reperfusion after prolonged ischemia is often accompanied by exacerbated *** mechanisms underlying exacerbated hemorrhage are not fully *** study aimed to identify this mechanism by inducing prolonged 2-hour transient intraluminal middle cerebral artery occlusion in diabetic Ins2Akita/+mice to mimic patients with diabetes undergoing delayed mechanical *** results showed that at as early as 2 hours after reperfusion,Ins2Akita/+mice exhibited rapid development of neurological deficits,increased infarct and hemorrhagic transformation,together with exacerbated down-regulation of tight-junction protein ZO-1 and upregulation of blood-brain barrier-disrupting matrix metallopeptidase 2 and matrix metallopeptidase 9 when compared with normoglycemic Ins2+/+*** indicated that diabetes led to the rapid compromise of vessel integrity immediately after reperfusion,and consequently earlier death and further aggravation of hemorrhagic transformation 22 hours after *** observation was associated with earlier and stronger up-regulation of pro-angiogenic vascular endothelial growth factor(VEGF)and its downstream phospho-Erk1/2 at 2 hours after reperfusion,which was suggestive of premature angiogenesis induced by early VEGF up-regulation,resulting in rapid vessel disintegration in diabetic *** reticulum stress-related pro-apoptotic C/EBP homologous protein was overexpressed in challenged Ins2Akita/+mice,which suggests that the exacerbated VEGF up-regulation may be caused by overwhelming endoplasmic reticulum stress under diabetic *** conclusion,the results mimicked complications in patients with diabetes undergoing delayed mechanical thrombectomy,and diabetes-induced accelerated VEGF up-regulation is likely to underlie exacerbated hemorrhagic transformat

关键词： blood-brain barrier brain injury diabetes mellitus hemorrhagic transformation infarct ischemia/reperfusion injury middle cerebral artery occlusion mouse model stroke vascular endothelial growth factor

SYNTHESIS OF NEW OPEN FRAmEWORK POLYmERIC mATERIALS

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SYNTHESIS OF NEW OPEN FRAMEWORK POLYMERIC MATERIALS

Dietary supplementation of Bacillus subtilis influenced intestinal health of weaned pigs experimentally infected with a pathogenic E. coli

40th IUPAC Congress

作者： Jack Y. Lu amy m. Babb Larry Chen Department of Chemistry University of Houston-Clear Lake Department of Chemistry University of Houston-Clear Lake Department of Chemistry University of Houston-Clear Lake

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Journal of Animal Science and Biotechnology 2019年第4期10卷 969-980页

作者： Kwangwook Kim Yijie He Xia Xiong amy Ehrlich Xunde Li Helen Raybould Edward R.Atwill Elizabeth A.maga Jens JΦrgensen Yanhong Liu Department of Animal Science University of CaliforniaDavisCA 95616USA School of Veterinary medicine University of CaliforniaDavisCA 95616USA Chr.Hansen A/S HoersholmDenmark

Background: There is growing evidence to support the beneficial effects of supplementing direct-fed microbials(DFm) on performance, health status, and immune responses of weaned pigs. Therefore, the objective of this study was to investigate dietary supplementation of Bacillus subtilis(DSm 25841) on growth performance, diarrhea, gut permeability and immunity of weaned pigs experimentally infected with a pathogenic F-18 Escherichia coli(E. coli).Results: The F18 E. coli infection reduced(P mance and intestinal villi height, whereas increased(P meability in the jejunum compared with non-challenged control. Supplementation of Bacillus subtilis linearly enhanced average daily gain of E. coli infected pigs from d 0 to 5 post-inoculation(PI)(P mentation of high dose of Bacillus subtilis reduced(P meability on d 5 and d11 PI compared with the E. coli infected pigs fed with control diet. E. coli infection up-regulated(P m RNA expression of SLC5 A10(soluble carrier family 5 member 10) and mUC2(mucin 2) on d 5 PI, but down-regulated(P mUC2, and CLDN1 on d 11 PI in jejunal mucosa when pigs were fed with the control diet. Supplementation of Bacillus subtilis linearly up-regulated(P m RNA expression of CFTR and ZO1 on d 5 PI and SLC5 A10 and mUC2 on d 11 PI in jejunal mucosa of E. coli infected pigs. In addition, E. coli infection increased(P m RNA expression of several immune genes(IL1 A, IL1 B, and IL7 on d 5 PI, and IL1 B, IL6, IL7, and TNF on d 11 PI) in the ileal mucosa of weaned pigs. Inclusion of Bacillus subtilis to control diet linearly down-regulated gene expression of IL1 A on d 5 PI(P = 0.07) and IL6 on d 11 PI(P mucosa of E. coli infected ***: Supplementation of Bacillus subtilis(DSm 25841) enhanced growth r

关键词： Bacillus subtilis Growth rate Gut barrier function Intestinal inflammation Pathogenic Escherichia coli Weaned pigs

Delta variant(B.1.617.2)sublineages do not show increased neutralization resistance

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Cellular & molecular Immunology 2021年第11期18卷 2557-2559页

作者： Prerna Arora amy Kempf Inga Nehlmeier Luise Graichen Anzhalika Sidarovich martin S.Winkler Sebastian Schulz Hans-martin Jäck metodi V.Stankov Georg m.N.Behrens Stefan Pöhlmann markus Hoffmann Infection Biology Unit German Primate CenterGöttingenGermany Faculty of Biology and Psychology Georg-August-University GöttingenGöttingenGermany Department of Anesthesiology University of Göttingen Medical CenterGeorg-August University GöttingenGöttingenGermany Division of molecular Immunology Department of Internal Medicine 3Friedrich-Alexander University of Erlangen-NürnbergErlangenGermany Department for Rheumatology and Immunology Hannover Medical SchoolHannoverGermany

The emergence of SARS-CoV-2 variants threatens efforts to control the COVID-19 *** present,the global spread of the Delta(B.1.617.2)variant is responsible for a rapid increase in COVID-19 cases and hospitalizations in... 详细信息

关键词： Delta neutral resistance

Biochar and zero-valent iron sand filtration simultaneously removes contaminants of emerging concern and Escherichia coli from wastewater effluent

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Biochar 2023年第1期5卷 710-722页

作者： Linyan Zhu Suhana Chattopadhyay Oluwasegun Elijah Akanbi Steven Lobo Suraj Panthi Leena malayil Hillary A.Craddock Sarah m.Allard manan Sharma Kalmia E.Kniel Emmanuel F.mongodin Pei C.Chiu Amir Sapkota amy R.Sapkota maryland Institute for Applied Environmental Health University of Maryland School of Public HealthCollege ParkMDUSA Department of Civil and Environmental Engineering University of DelawareNewarkDEUSA Department of Pediatrics University of California San DiegoSan DiegoCAUSA United States Department of Agriculture Agriculture Research ServiceNortheast AreaBeltsville Agriculture Research CenterEnvironmental Microbiology and Food Safety LaboratoryBeltsvilleMDUSA Department of Animal and Food Science University of DelawareNewarkDEUSA Institute for Genome Sciences and Department of microbiology and Immunology University of Maryland School of MedicineBaltimoreMDUSA Department of Epidemiology and Biostatistics School of Public HealthUniversity of MarylandCollege ParkMDUSA Present Address:Division of Lung Diseases National Institutes of Health(NIH)National HeartLung and Blood Institute(NHLBI)BethesdaMDUSA

Advanced treated municipal wastewater is an important alternative water source for agricultural ***,the possible persistence of chemical and microbiological contaminants in these waters raise potential safety concerns with regard to reusing treated wastewater for food crop *** low-cost and environmentally-friendly filter media,biochar(BC)and zero-valent iron(ZVI),have attracted great interest in terms of treating reused ***,we evaluated the efficacy of BC-,nanosilver-amended biochar-(Ag-BC)and ZVI-sand filters,in reducing contaminants of emerging concern(CECs),Escherichia coli(***)and total bacterial diversity from wastewater *** experiments were conducted with control quartz sand and sand columns containing BC,Ag-BC,ZVI,BC with ZVI,or Ag-BC with *** filtration,Ag-BC,ZVI,BC with ZVI and Ag-BC with ZVI demonstrated more than 90%(>1 log)removal of *** from wastewater samples,while BC,Ag-BC,BC with ZVI and Ag-BC with ZVI also demonstrated efficient removal of tested *** bacterial diversity was also observed after filtration;however,differences were marginally *** addition,significantly(pmples collected during warmer versus colder *** of silver ions occurred from Ag-BC columns;however,this was prevented through the addition of *** conclusion,our data suggest that the BC with ZVI and Ag-BC with ZVI sand filters,which demonstrated more than 99%removal of both CECs and *** without silver ion release,may be effective,low-cost options for decentralized treatment of reused wastewater.

关键词： Biochar Zero-valent iron Wastewater reuse Contaminants of emerging concern Recycled water E.coli

Left Atrial Appendage Occlusion Device: Evaluation of Surgical Implant Success and <i>in Vivo</i>Corrosion Performance

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Surgical Science 2012年第1期3卷 28-33页

作者： Jonathan Snyder amy m. Engel Kevin C. White Noah Budiansky J. michael Smith Department of Surgery Good Samaritan Hospital Cincinnati USA E. Kenneth Hatton mD Institute for Research and Education Cincinnati USA Exponent Inc. Natick Massachusetts USA

Objective: The purpose of this study was to compare the in vivo corrosion resistance of the implanted titanium, nitinol annular occlusion device to a control device, i.e. an implantable device containing nitinol, approved by the FDA and currently on the market. methods: The annular occlusion device is a self-closing, implantable clip. Three canines underwent placement of devices on the left and right atrial appendages. Two Vnus U-clips were secured to either atrium. On post-operative day 95, animals underwent en-bloc cardiac resection via the previous left thoracotomy incision. The annular occlusion device and U-clips were dissected free from the atria. The polyester fabric and tissue ingrowth were removed from the devices and were sent for corrosion analysis. Results: Gross examination of resected hearts of two canines revealed no abnormalities. The compressed endocardial surfaces were completely fused and the appendages fully necrosed. All devices were located and harvested. The annular occlusion device clips and medtronic Vnus U-clips were evaluated using scanning electron microscopy. Both low and high magnification examination of the nitinol springs and the site of insertion of the nitinol springs into the titanium tubes in the annular occlusion device showed no evidence of localized corrosion. In no case was any evidence of general or localized corrosion found in the form of metallic oxidation. Conclusion: The annular occlusion device provides safe and reliable exclusion of the left atrial ap-pendage without evidence of general or localized corrosion over the 95-day exposure period in canines and may therefore provide a reasonable therapeutic option for stroke risk reduction in patients with atrial fibrillation.

关键词： Atrial Appendage Occlusion Device Atrial Fibrillation Exclusion of Left Atrial Appendage