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In silico insight into Amurensinine - an N-Methyl-D-Aspartate receptor antagonist

World Journal of Pharmacology 2023年第3期12卷 25-34页

作者： cinthia façanha wendel Queren Hapuque Oliveira Alencar Rafaela Viana Vieira Kádima Nayara Teixeira Programa Multicêntrico de Pós-graduação em Bioquímica e Biologia Molecular-Setor Palotina Universidade Federal do ParanáPalotina 85.950-000ParanáBrazil

BACKGROUND Some isopavines can exhibit important biological activity in the treatment of neurological disorders since it is considered an antagonist of the specific Nmethyl-D-Aspartate(NMDA)*** is an isopavine which still has few *** view of the potential of isopavines as NMDA receptor antagonists,theoretical studies using bioinformatics were carried out in order to investigate whether Amurensinine binds to the NMDA receptor and to analyze the receptor/Ligand *** data can contribute to understanding of the onset of neurological diseases and contribute to the planning of drugs for the treatment of neurological diseases involving the NMDA *** To investigate the interaction of the antagonist Amurensinine on the GluN1A/GluN2B isoform of the NMDA receptor using *** The three-dimen-sional structure of the GluN1A/GluN2B NMDA receptor was selected from the Protein Data Bank(PDB)-PDB:4PE5,and the three-dimensional structure of Amurensinine(ligand)was designed and optimized using ACD/SchemsketchTM *** of the protonation state of Amurensinine at physiological pH was performed using MarvinSketch software(ChemAxon).Protonated and non-protonated Amurensin were prepared using AutoDock Tools 4 software and simulations were performed using Autodock Vina *** receptor/Ligand complexes were analyzed using PyMol(Schrödinger,Inc)and BIOVIA Discovery Studio(Dassault Systemes)*** evaluate the NMDA receptor/Amurensinine complex and validate the molecular docking,simulations using NMDA receptor and Ifenprodil antagonist were performed under the same *** was also designed,optimized and protonated,under the same conditions as *** Molecular docking simulations showed that both non-protonated and protonated Amurensinine bind to the amino terminal domain(ATD)domain of the GluN1A/GluN2B NMDA receptor with significant affinity energy,-7.9 Kcal/mol and-8.1 Kcal/mol,respect

关键词： Amurensinine Bioinformatics analysis Isopavines Molecular docking N-methyl-D-Aspartate receptor

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Lafoensia pacari alleviates intestinal damage by modulating cyclooxygenase-2:In silico and in vivo evaluation in a colitis model

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World Journal of Gastroenterology 2023年第17期29卷 2628-2641页

作者： Gabrielle Caroline Peiter Thayene Kamyli Moesch Queiroz Edson Luiz Michalkiewicz Jr Raphael Henrique Chappuis Jennefer Sousa Luz Luiz Henrique Casagrande Piovezani Cleison Ferreira Silva Matheus Nozomi Tsutumi Augusto Fernandes Chaves Rafael Messias Luiz cinthia façanha wendel Ana Carla Zarpelon-Schutz Kádima Nayara Teixeira Programa Multicêntrico de Pós-graduação em Biquímica e Biologia Molecular-Setor Palotina Universidade Federal do ParanáPalotina 85.950-000ParanáBrazil Programa de Pós-graduação em Biotecnologia-Setor Palotina Universidade Federal do ParanáPalotina 85.950-000ParanáBrazil Campus Toledo Universidade Federal do ParanáToledo 85.919-899ParanáBrazil

BACKGROUND Inflammatory bowel diseases(IBD)are a worldwide health problem and mainly affect young people,consequently affecting the *** treatments are often associated with side effects,and new therapeutic options are *** centuries,plants have represented important substrates in the field of drug *** pacari(***)is a plant whose pharmaceutical potential has been described,and may have biological activity relevant to the treatment of IBD *** To investigate the activity of keto-alcoholic extracts of *** with respect to ameliorating the inflammatory and nociceptive symptoms of acute experimental colitis in *** Keto-alcoholic extracts of *** leaves and bark were administered to male andfemale Swiss mice weighing 25 g to 30 g(n=8 male mice and n=8 female mice).The effect of these extracts was observed in an acetic acid-induced acute experimental model of colitis with regard to antinociception/analgesia and inflammatory tissue *** macroscopic indices included the Wallace score and the colon weight obtained using a precision *** hyperalgesia was determined using an electronic *** related to overt pain was determined by quantifying the number of writhing instances within 20 min of administration of acetic *** docking was performed using human and murine cyclooxygenase-2(COX-2)with 3 flavonoids(ellagic acid,kaempferol,and quercetin)on the AutoDock Vina *** of variance followed by Tukey’s posttest was used with P<0.05 indicating *** In this murine model of colitis,administration of extracts from *** ameliorated acetic acidinduced writhing and colitis-associated inflammatory *** improvements may be attributable to the reduction in edema,inflammation(e.g.,ulcers,hyperemia,and bowel wall damage),and the intensity of abdominal *** keto-alcoholic extracts of *** leaves and bark administered at a

关键词： Antinociceptive activity Anti-inflammatory activity Cyclooxygenase-2 Flavonoids Inflammatory bowel disease Lafoensia pacari

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In silico evidence of Remdesivir action in blood coagulation cascade modulation in COVID-19 treatment

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World Journal of Biological Chemistry 2023年第4期14卷 72-83页

作者： Luis Gustavo Pagliarin Lucca Miketen de Oliveira Valentina Nunes Fontoura dos Anjos Cristiano de Bem Torquato de Souza Gabrielle Caroline Peiter cinthia façanha wendel Anderson Dillmann Groto fabrício Freire de Melo Kádima Nayara Teixeira Campus Toledo Universidade Federal do ParanáToledo 85.919-899ParanáBrazil Programa Multicêntrico de Pós-graduação em Bioquímica e Biologia Molecular-Setor Palotina Universidade Federal do ParanáPalotina 85.950-000ParanáBrazil Instituto Multidisciplinar em Saúde-Campus Anísio Teixeira Universidade Federal da BahiaVitória da Conquista 45.029-094BahiaBrazil

BACKGROUND Coronavirus disease 2019(COVID-19)has demonstrated several clinical manifestations which include not only respiratory system issues but also liver,kidney,and other organ *** of these abnormalities is coagulopathies,including thrombosis and disseminated intravascular *** of this,the administration of low molecular weight heparin is required for patients that need to be *** addition,Remdesivir is an antiviral that was used against Middle East Acute Respiratory Syndrome,Ebola,Acute Respiratory Syndrome,and other diseases,showing satisfactory results on ***,there is evidence suggesting that this medication can provide a better prognosis for patients with *** To investigate in silico the interaction between Remdesivir and clotting factors,pursuing a possibility of using it as *** In this in silico study,the 3D structures of angiotensin-converting enzyme 2(ACE2),factor I(fibrinogen),factor II(prothrombin),factor III(thromboplastin),factor V(proaccelerin),factor VII(proconvertin),factor VIII(antihemophilic factor A),factor IX(antihemophilic factor B),factor X(Stuart-Prower factor),and factor XI(precursor of thromboplastin(these structures are technically called receptors)were selected from the Protein Data *** structures of the antivirals Remdesivir and Osetalmivir(these structures are called ligands)were selected from the PubChem database,while the structure of Atazanavir was selected from the ZINC *** software AutoDock Tools(ADT)was used to prepare the receptors for molecular ***,peptides,water molecules,and other ones were removed from each ligand,and then,hydrogen atoms were added to the *** grid box was delimited and calculated using the same software ADT.A physiological environment with pH 7.4 is needed to make the ligands interact with the receptors,and still the software Marvin sketch®(ChemAxon®)was used to forecast the protonation *** perform m

关键词： Clotting factors Coagulating blood cascade COVID-19 treatment Remdesivir SARS-CoV-2

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Precision Measurement of Complex Optics Using a Scanning‑Point Multiwavelength Interferometer Operating in the Visible Domain

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Nanomanufacturing and Metrology 2023年第2期6卷 19-26页

作者： Marc wendel Ametek GmbH/BU Taylor Hobson Rudolf-Diesel-Str.1664331 WeiterstadtGermany

The growing demands of optical systems have led to increasingly complex aspheres and *** this paper,an established measurement system in asphere production,which is also a promising approach in high-precision freeform metrology,is *** is based on a scanning-point multiwavelength interferometer *** scanning principle enables great fexibility,reduces setup time and costs,and has almost no limitations in spherical *** to the absolute measurement capability,the utilized multiwavelength approach is benefcial for segmented,annular,and discrete surfaces,which are common designs of modern applications’optical *** metrology system enables measurements on a nanometer scale on a great variety of apertures—from 1 to 1000 ***,a new short-coherence multiwavelength interferometer operating in the visible domain has been *** enables the high-precision measurement on silicon-coated surfaces,which can be found in space applications and are also commonly used for extreme-ultraviolet(EUV)lithographic setups,which will be used as an example throughout this *** to the large absolute measurement capability,applied grating structures for suppressing infrared light in the EUV process can easily be *** paper summarizes the basic working principles of the proposed metrology system,explains the special requirements for diferent felds of application,highlights the capabilities of the visible multiwavelength approach,and shows the measurement results.

关键词： Multiwavelength interferometer Scanning-point sensor Metrology Short coherence interferometry

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DetEEktor:Mask R-CNN based neural network for energy plant identification on aerial photographs

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Energy and AI 2021年第3期5卷 104-118页

作者： Maximilian Schulz Bilel Boughattas Frank wendel Institute of Energy Economics and Rational Energy Use(IER) University Stuttgart70565 StuttgartGermany

Decentralized renewable energies(RE)represent one of the most important elements for future energy *** an optimal integration,a comprehensive knowledge of the installed RE systems and their characteristics is *** Germany,the’Marktstammdatenregister’(MaStR)gives access to most of this information but has significant deficits in terms of up to date data covering all installed systems,later illustrated using a ground truth data set,and completely neglects some plant types *** thermal *** address this,we developed the novel model’DetEEktor’,with which six different RE plant types can be simultaneously detected and characterized on aerial photographs by means of a Mask R convolutional neural *** first contribution of this paper,we give a detailed overview of the structure,design and data base of the ***,we contribute by demonstrating its capability to attack the lack of knowledge of existing RE systems:Dependent on the plant type,we succeed in detecting 63 to 75%of the existing *** on the ground truth use case,we reduce the number of missing photovoltaic systems in the MaStR by 44%and identify 72%of the existing solarthermal *** to a high RE share use case,we identified an estimated number of about 1,468 photovoltaic(including 18 free-field),1,063 solarthermal,6 biomass and 4 wind power plants missing in the *** conclusion,with our presented’DetEEktor’,we aim to contribute to a more detailed data basis of existing RE systems.

关键词： Instance segmentation Renewable energies Convolutional neuronal networks

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Designations for individual genomes and chromosomes in Gossypium

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Journal of Cotton Research 2018年第1期1卷 35-39页

作者： WANG Kunbo wendel Jonathan F. HUA Jinping State Key Laboratory of Cotton Biology (China)/Institute of Cotton Research of Chinese Academy of Agricultural Sciences Department of Ecology Evolution and Organismal Biology Iowa State University College of Agronomy and Biotechnology China Agricultural University

Gossypium, as the one of the biggest genera, the most diversity, and the highest economic value in field crops, is assuming an increasingly important role in studies on plant taxonomy, polyploidization, phylogeny, cytogenetics, and genomics. Here we update and provide a brief summary of the emerging picture of species relationships and diversification, and a set of the designations for individual genomes and chromosomes in Gossypium. This cytogenetic and genomic nomenclature will facilitate comparative studies worldwide, which range from basic taxonomic exploration to breeding and germplasm introgression.

关键词： Nomenclature Individual genome Individual chromosome Gossypium

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Blood safety in the world updated

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中国输血杂志 2010年第10期23卷 749-750页

作者： Silvano wendel International Society of Blood Transfusion(ISBT)

Blood safety is of paramount importance in any medical context,given that it represents one of the most important supportive procedures in medicine. Nearly all medical fields that lead with very critical patients will depend on blood products as part of supporting medical strategies (both clinical and surgical). Thus,it is important that every country in the world relies on a well established national blood program.

关键词：血液制品世界安全医疗领域危重病人中医药程序

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Phylogenetically Distinct Cellulose Synthase Genes Support Secondary Wall Thickening in Arabidopsis Shoot Trichomes and Cotton Fiber

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Journal of Integrative Plant Biology 2010年第2期52卷 205-220页

作者： Lissete Betancur Bir Singh Ryan A.Rapp Jonathan F.wendel M. David Marks Alison W.Roberts Candace H.Haigler Department of Plant Biology North Carolina State University Department of Crop Science North Carolina State University EEOB Department Iowa State University Department of Plant Biology University of Minnesota Department of Biological Sciences CBLSUniversity of Rhode Island

Through exploring potential analogies between cotton seed trichomes （or cotton fiber） and arabidopsis shoot trichomes we discovered that CesAs from either the primary or secondary wall phylogenetic clades can support secondary wall thickening. CesA genes that typically support primary wall synthesis, AtCesA 1,2,3,5, and 6, underpin expansion and secondary wall thickening of arabidopsis shoot trichomes. In contrast, apparent orthologs of CesA genes that support secondary wall synthesis in arabidopsis xylem, AtCesA4,7, and 8, are up-regulated for cotton fiber secondary wall deposition. These conclusions arose from：（a） analyzing the expression of CesA genes in arabidopsis shoot trichomes; （b） observing birefringent secondary walls in arabidopsis shoot trichomes with mutations in AtCesA4, 7, or 8; （c） assaying up-regulated genes during different stages of cotton fiber development; and （d） comparing genes that were *** with primary or secondary wall CesAs in arabidopsis with genes up- regulated in arabidopsis trichomes, arabidopsis secondary xylem, or cotton fiber during primary or secondary wall deposition. Cumulatively, the data show that：（a） the xylem of arabidopsis provides the best model for secondary wall cellulose synthesis in cotton fiber; and （b） CesA genes within a ＂cell wall toolbox＂ are used in diverse ways for the construction of particular specialized cell walls.

关键词： Phylogenetically Distinct Cellulose Synthase Genes Support Secondary Wall Thickening in Arabidopsis Shoot Trichomes and Cotton Fiber GUS

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Estimating Vertex Measures in Social Networks by Sampling Completions of RDS Trees

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Social Networking 2015年第1期4卷 1-16页

作者： Bilal Khan Kirk Dombrowski Ric Curtis Travis wendel Department of Math and Computer Science John Jay College (CUNY) New York USA Department of Sociology University of Nebraska-Lincoln Lincoln USA St. Ann’s Corner of Harm Reduction Bronx USA

This paper presents a new method for obtaining network properties from incomplete data sets. Problems associated with missing data represent well-known stumbling blocks in Social Network Analysis. The method of “estimating connectivity from spanning tree completions” (ECSTC) is specifically designed to address situations where only spanning tree(s) of a network are known, such as those obtained through respondent driven sampling (RDS). Using repeated random completions derived from degree information, this method forgoes the usual step of trying to obtain final edge or vertex rosters, and instead aims to estimate network-centric properties of vertices probabilistically from the spanning trees themselves. In this paper, we discuss the problem of missing data and describe the protocols of our completion method, and finally the results of an experiment where ECSTC was used to estimate graph dependent vertex properties from spanning trees sampled from a graph whose characteristics were known ahead of time. The results show that ECSTC methods hold more promise for obtaining network-centric properties of individuals from a limited set of data than researchers may have previously assumed. Such an approach represents a break with past strategies of working with missing data which have mainly sought means to complete the graph, rather than ECSTC’s approach, which is to estimate network properties themselves without deciding on the final edge set.

关键词： Network Imputation Missing Data Spanning Tree Completions Respondent-Driven Sampling

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A Malvaceae mystery: A mallow maelstrom of genome multiplications and maybe misleading methods?

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Journal of Integrative Plant Biology 2019年第1期61卷 12-31页

作者： Justin L.Conover Nisa Karimi Noah Stenz Cecile Ane Corrinne E.Grover Cynthia Skema Jennifer A.Tate Kirsten Wolff Samuel A.Logan Jonathan F.wendel David A.Baum Department of Ecology Evolutionand Organismal BiologyIowa State University Department of Botany University of Wisconsin Madison Department of Statistics University of Wisconsin Madison Morris Arboretum of the University of Pennsylvania Institute of Fundamental Sciences Massey University School of Natural and Environmental Sciences Newcastle University Wisconsin Institute for Discovery

Previous research suggests that Gossypium has undergone a 5-to 6-fold multiplication following its divergence from Theobroma. However, the number of events, or where they occurred in the Malvaceae phylogeny remains unknown. We analyzed transcriptomic and genomic data from representatives of eight of the nine Malvaceae subfamilies. Phylogenetic analysis of nuclear data placed Dombeya(Dombeyoideae) as sister to the rest of Malvadendrina clade, but the plastid DNA tree strongly supported Durio(Helicteroideae) in this position. Intraspecific Ks plots indicated that all sampled taxa, except Theobroma(Byttnerioideae), Corchorus(Grewioideae), and Dombeya(Dombeyoideae), have experienced whole genome multiplications(WGMs). Quartet analysis suggested WGMs were shared by Malvoideae-Bombacoideae and Sterculioideae-Tilioideae, but did not resolve whether these are shared with each other or Helicteroideae(Durio).Gene tree reconciliation and Bayesian concordance analysis suggested a complex history. Alternative hypotheses are suggested, each involving two independent autotetraploid and one allopolyploid event. They differ in that one entails an allopolyploid origin for the Durio lineage,whereas the other invokes an allopolyploid origin for Malvoideae-Bombacoideae. We highlight the need for more genomic information in the Malvaceae and improved methods to resolve complex evolutionary histories that may include allopolyploidy, incomplete lineage sorting, and variable rates of gene and genome evolution.

关键词： research data

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