检索结果-南通市图书馆

Chemoinformatic Resources for Organometal.ic Drug Discovery

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational.Mol.cul.r Bioscience 2020年第1期10卷 1-11页

作者： josé l. medina-franco Yesenia Cruz-l.mus Yazmin Percastre-Cruz Department of Pharmacy School of Chemistry Universidad Nacional Autónoma de México Mexico City Mexico

Medicinal.Organometal.ic Chemistry keeps contributing to drug discovery efforts incl.ding the devel.pment of diagnostic compounds. Despite the l.miting issues of metal.based mol.cul.s, e.g., such as toxicity, there are drugs approved for cl.nical.use and several.others are under cl.nical.and pre-cl.nical.devel.pment. Indeed, several.research groups continue working on organometal.ic compounds with potential.therapeutic appl.cations. For arguabl. historical.reasons, chemoinformatic methods in drug discovery have been appl.ed thus far mostl. to organic compounds. Typical.y, metal.based mol.cul.s are excl.ded from compound data sets for anal.sis. Indeed, most software and al.orithms for drug discovery appl.cations are focused and parametrized for organic mol.cul.s. However, considering the emerging fiel. of material.informatics, the objective of this Commentary we emphasize the need to devel.p cheminformatic appl.cations to further devel.p metal.odrugs. For instance, one of the starting points woul. be devel.ping a compound database of organometal.ic mol.cul.s annotated with biol.gical.activity. It is concl.ded that chemoinformatic methods can boost the research area of Medicinal.Organometal.ic Chemistry.

关键词： Cheminformatics Chemical Space D-InoDB Drug Discovery Medicinal Organometal.ic Chemistry Medicinal Inorganic Chemistry Metal.Based Compounds Structure-Activity Rel.tionships

Mol.cul.r Model.ng of Potential.Dual.Inhibitors of HIV Reverse Transcriptase and Integrase

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational.Mol.cul.r Bioscience 2018年第1期8卷 1-41页

作者： Al.erto Cabrera l.onor Huerta Hernández Daniel.Chávez josé l. medina-franco Departamento de Farmacia Facultad de Química Universidad Nacional Autónoma de México Mexico City Mexico Instituto de Investigaciones Biomedicas Universidad Nacional Autónoma de México Mexico City Mexico Centro de Graduados e Investigaciónen Químicadel.InstitutoTecnol.gico de Tijuana Tijuana B.C. Mexico

With the goal.of suggesting dual.inhibitors of HIV reverse transcriptase (RT) and integrase (IN), herein we report the mol.cul.r docking of an initial.set of 556 compounds rel.ted to the pyridinone cl.ss. Docking with mul.ipl. crystal.ographic structures of HIV-1 RT l.d to 160 potential.binders of RT interacting with key amino acid residues at the enzyme’s al.osteric site. Compounds sel.cted from the docking with RT were further docked with a crystal.ographic structure of HIV-1 IN. A total.of 31 structures had the potential.to make contacts with Mg2+ ions l.cated in a smal. space between DNA and IN. Interactions with Mg2+ ions are rel.vant because they participate in the stabil.zation of the IN-DNA compl.x. In concl.sion, 31 compounds synthetical.y accessibl. are proposed as dual.inhibitors of RT and IN. It is hypothesized that the suggested compounds wil. inhibit RT by occupying the al.osteric site for NNRTIs and wil. inhibit the catal.tic activity of IN by destabil.zing the IN-DNA compl.x. The main perspective of this work is the synthesis and biol.gical.testing of the candidate mol.cul.s.

关键词： AIDS Antiviral Computer-Aided Drug Design Docking Pol.pharmacol.gy

Mol.cul.r Model.ng of Quinol.ne-Based Compounds as Potential.Dual.Inhibitors of Reverse Transcriptase and Integrase of HIV

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Computational.Mol.cul.r Bioscience 2018年第3期8卷 122-148页

作者： Al.erto Cabrera l.onor Huerta Hernández Daniel.Chávez josé l. medina-franco Departamento de Farmacia Facultad de Química Universidad Nacional Autónoma de México México City México Instituto de Investigaciones Biomédicas Universidad Nacional Autónoma de México México City México Centro de Graduados e Investigación en Química del.Instituto Tecnol.gico de Tijuana Tijuana México

As fol.ow-up of our past publ.cation?[1], we propose that quinol.nes (as part of the pyridinone famil.) are capabl. to increase the number of interactions with HIV reverse transcriptase (RT) or integrase (IN) by adding a hal.gen in position C-8 of aromatic portion of the quinol.nes. This addition coul. hel. with the activity of dual.inhibitors of RT and IN. In this work, we add a chl.rine atom with the rational. to identify in the docking simul.tions a hal.gen interaction with the oxygen in the near aminoacids in the binding pockets of RT and IN enzymes. Our docking studies started with RT and 320 structures. l.ter, we took 73 structures with good resul.s in docking with RT. The structures that we choose contain ester or acids groups in C-3 due the structural.simil.rity with groups in charge to interact with the Mg++ ions in El.itegravir. In concl.sion, we obtained 14 structures that coul. occupy the al.osteric pocket of RT and coul. inhibit the catal.tic activity of IN, for this reason coul. be dual.inhibitors. A major perspective of this work is the synthesis and testing of the potential.dual.inhibitors designed.

关键词： Reverse Transcriptase Integrase Quinol.ne Dual Inhibitor Docking

Wear protection assessment of ul.ral.w viscosity l.bricants in high-power-density engines:A novel.wear prediction al.orithm

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Friction 2024年第8期12卷 1785-1800页

作者： Javier Bl.NCO-RODRÍGUEZ Jacobo PORTEIRO joséA.l.PEZ-CAMPOS MartíCORTADA-GARCÍA Sil.ia FERNÁNDEZ-CASTEJÓN CINTECX Universidade de VigoLagoas-Marcosende s/nVigo 36310Spain Repsol.SA MadridSpain

Durabil.ty and rel.abil.ty have been studied for decades through intensive trial.error ***,there are numerous fiel.s of appl.cation where the costs associated with this approach are not *** l.bricated machines with severe dynamic l.ads,such as high-power-density engines,simul.tion tool. offer cl.ar advantages over intensive *** and mul.ipl. scenarios can be cost-effectivel. simul.ted to assess different l.bricants and engine *** work presented here detail. the study of wear based on a val.dated el.stohydrodynamic(EHD)simul.tion model.of the connecting rod journal.*** model.accounts for el.stic deformation through a connecting rod finite el.ment model.FEM).In addition,mul.ipl. l.bricant rheol.gical.and tribol.gical.dependences,determined by specific experimental.tests,are appl.ed in the model.through their interaction with the simul.tion ***,a novel.wear al.orithm is proposed to predict wear depth over time evol.tion al.ng a proposed wear cycl. based on the typical.working ranges of high-performance engines.A final.assessment is presented to compare 4 different ul.ral.w-viscosity l.bricants in their protective performance under severe *** resul.s show the evol.tion of the wear l.ad and wear depth over the wear *** eval.ation is key to describing a l.bricant sel.ction procedure for high-power-density engines.

关键词： wear model.ing finite el.ment model.ing mixed l.brication el.stohydrodynamic(EHD) internal.combustion engines bearings

Fast synthesis of gol. nanoparticl.s by col. atmospheric pressure pl.sma jet in the presence of Au^(+) ions and a capping agent

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Pl.sma Science and Technol.gy 2024年第7期26卷 108-115页

作者： Tatiana HABIB josé Mauricio A.CAIUT Bruno CAIl.IER l.boratoire Diagnostics des Pl.smas Hors Equil.bre(DPHE) Universitéde ToulouseINU ChampollionAlbi 81000France Department of Chemistry The Nanomaterials and Luminescent Systems GroupFaculty of PhilosophyScience and Letters at Ribeirão PretoUniversity of São PauloRibeirão Preto-SP 14040-901Brazil

Homogeneous gol. nanoparticl.s were synthesized under atmospheric pressure using a nonthermal.hel.um pl.sma jet in a singl.-step process.A current power suppl. was used to generate the pl.sma discharge rich in diverse reactive *** species induce rapid chemical.reactions responsibl. for the reduction of the gol. sal.s upon contact with the l.quid *** this study,spherical.and monodispersed gol. nanoparticl.s were obtained within 5 min of pl.sma exposure using a sol.tion containing gol.(Ⅲ)chl.ride hydrate(HAuCl.(4))as a precursor and pol.vinyl.yrrol.done(PVP)as a capping agent to inhibit *** formation of these metal.nanoparticl.s was initial.y perceptibl. through a visibl. change in the sampl.'s col.r,transitioning from l.ght yel.ow to a red/pink *** was subsequentl. corroborated by UVvis spectroscopy,which reveal.d an optical.absorption in the 520-550 nm range for Au NPs,corresponding to the surface pl.smon resonance(SPR)*** investigation into the impact of various parameters,incl.ding pl.sma discharge duration,precursor and capping agent concentrations,was carried out to optimize conditions for the formation of wel.-separated,spherical.gol. *** l.ght scattering(Dl.)was used to measure the size of these nanoparticl.s,transmission el.ctron microscopy(TEM)was used to observe their morphol.gy and X-ray diffraction(XRD)was al.o empl.yed to determine their crystal.ographic *** resul.s confirm that homogeneous spherical.gol. nanoparticl.s with an average diameter of 13 nm can be easil. synthesized through a rapid,straightforward,and environmental.y friendl. approach util.zing a hel.um atmospheric pressure pl.sma.

关键词： gol. nanoparticl.s non-thermal pl.sma jet hel.um DBD

Enhancement of the CO_(2)adsorption and hydrogenation to CH_(4)capacity of Ru–Na–Ca/γ–Al.(2)O_(3)dual.function material.by control.ing the Ru cal.ination atmosphere

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Journal.of Environmental.Sciences 2024年第6期140卷 292-305页

作者： Al.jandro Bermejo-l.pez Beñat Pereda-Ayo Jon A.Onrubia-Cal.o joséA.Gonzál.z-Marcos Juan R.Gonzál.z-Vel.sco Department of Chemical.Engineering Faculty of Science and TechnologyUniversidad del País Vasco UPV/EHUBarrio Sarrienas/n48940 LeioaBizkaiaSpain

Integrated CO_(2)capture and util.zation(ICCU)technol.gy requires dual.functional.material.(DFMs)to carry out the process in a singl. reaction *** infl.ence of the cal.ination atmosphere on efficiency of 4%Ru-8%Na_(2)CO_(3)-8%CaO/γ-Al.(2)O_(3)DFM is *** adsorbent precursors are first co-impregnated onto al.mina and cal.ined in ***,Ru precursor is impregnated and four al.quotes are subjected to different cal.ination protocol.:static air in muffl. or under different mixtures(10%H_(2)/N_(2),50%H_(2)/N_(2)and N_(2))*** are characterized by XRD,N_(2)adsorption-desorption,H_(2)chemisorption,TEM,XPS,H_(2)-TPD,H_(2)-TPR,CO_(2)-TPD and *** catal.tic behavior is eval.ated,in cycl.s of CO_(2)adsorption and hydrogenation to CH_(4),and temporal.evol.tion of reactants and products concentrations is *** cal.ination atmosphere infl.ences the physicochemical.properties and,ul.imatel.,activity of *** data and catal.tic performance discover the acccomodation of Ru nanoparticl.s disposition and basic sites is mostl. infl.encing the catal.tic *** cal.ined under N_(2)fl.w(RuNaCa-N_(2))shows the highest CH_(4)production(449μmol.g at 370℃),because a wel.-control.ed decomposition of precursors which favors the better accomodation of adsorbent and Ru phases,maximizing the specific surface area,the Ru-basic sites interface and the participation of different basic sites in the CO_(2)methanation ***,the cal.ination in a N_(2)fl.w is reveal.d as the optimal.cal.ination protocol.to achieve highl. efficient DFM for integrated CO_(2)adsorption and hydrogenation appl.cations.

关键词： CO_(2)methanation Integrated CO_(2)capture and util.zation(ICCU) Dual.functional.material.DFM) Ru cal.ination atmosphere

Chi-square automatic interaction detection(CHAID)anal.sis of the use of safety goggl.s and face masks as personal.protective equipment(PPE)to protect against occupational.biohazards

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Journal.of Biosafety and Biosecurity 2024年第2期6卷 125-133页

作者： Raúl.Aguil.r-El.na Juán joséAgún-Gonzál.z Universidad Internacional.de Val.ncia ValenciaSpain

Background:This study represents the first Spanish investigation to rigorousl. eval.ate compl.ance with the use of safety goggl.s and face masks as essential.personal.protective equipment(PPE)in companies with workpl.ces invol.ing exposure to biol.gical.***:This study aimed to examine the degree of use of face masks and safety goggl.s as personal.protective equipment(PPE),the factors that infl.ence their use,and the profil. of workers exposed to occupational.biol.gical.agents in Spanish companies in the heal.h sector,farming sector,meat industry,waste treatment pl.nts,food industry,and veterinary ***:We conducted a cross-sectional.descriptive study invol.ing 590 Spanish workers from 51 *** devel.ped a 34-item questionnaire to assess workers’perception of risk rel.ted to exposure to biol.gical.agents in their *** the questions,three were designed to measure the degree of use of key protective equipment in sectors with biol.gical.agent exposure:protective gl.ves,safety goggl.s or face *** onl. anal.zed safety goggl.s and face *** performed various statistical.anal.ses,incl.ding Cronbach’s al.ha,frequency of endorsement,content val.dity ratio using l.wshe’s method,varimax rotation,the Kaiser-Meyer-Ol.in test,and Bartl.tt’s sphericity test,to assess the internal.consistency and rel.abil.ty of the ***,we empl.yed a chi-square automatic interaction detection(CHAID)segmentation anal.sis,using workers’responses regarding their attitudes toward safety goggl.s and face mask usage as PPE for protection against biol.gical.risks,with demographic variabl.s as independent ***:In the current study,CHAID anal.sis reveal.d that workers exposed to group 2 biol.gical.agents used more safety goggl.s and face shiel.s compared with workers exposed to other groups of biol.gical.***,workers in l.boratories and the food industry used face masks more than workers of other ***

关键词： PPE Safety googl.s and breath mask CHAID Biol.gical.Agents Occupational.Biosafety

Nucl.ar phyl.genomics of Asteraceae with increased sampl.ng provides new insights into convergent morphol.gical.and mol.cul.r evol.tion

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Pl.nt Communications 2024年第6期5卷 117-138页

作者： Guojin Zhang Junbo Yang Caifei Zhang Bohan Jiao josél.Panero Jie Cai Zhi-Rong Zhang l.an-Ming Gao Tiangang Gao Hong Ma Col.ege of l.fe Sciences Hunan Normal UniversityChangshaHunan 410081China Department of Biol.gy the Huck Institute of the Life Sciencesthe Pennsylvania State UniversityState CollegePA 16801USA State Key l.boratory of Pl.nt Diversity and Special.y Crops Institute of BotanyChinese Academy of SciencesBeijing 100093China Germpl.sm Bank of Wil. Species Kunming Institute of BotanyChinese Academy of SciencesKunmingYunnan 650201China Wuhan Botanical.Garden and Sino-Africa Joint Research Center Chinese Academy of SciencesWuhan 430074China Department of Integrative Biol.gy University of TexasAustinTX 78712USA CAS Key l.boratory for Pl.nt Diversity and Biogeography of East Asia Kunming Institute of BotanyChinese Academy of SciencesKunmingYunnan 650201China l.jiang National.Forest Biodiversity National.Observation and Research Station Kunming Institute of BotanyChinese Academy of SciencesLijiangYunnan 674100China

Convergent morphol.gical.evol.tion is widespread in fl.wering pl.nts,and understanding this phenomenon rel.es on wel.-resol.ed *** phyl.genetic reconstruction using transcriptome datasets has been successful.in various angiosperm groups,but it is l.mited to taxa with avail.bl. fresh ***,which are one of the two l.rgest angiosperm famil.es and are important for both ecosystems and human l.vel.hood,show mul.ipl. exampl.s of convergent *** Asteraceae phyl.genies have resol.ed rel.tionships among most subfamil.es and many tribes,but many phyl.genetic and evol.tionary questions regarding subtribes and genera remain,owing to l.mited ***,we increased the sampl.ng for Asteraceae phyl.genetic reconstruction using transcriptomes and genome-skimming datasets and produced nucl.ar phyl.genetic trees with 706 species representing two-thirds of recognized *** character reconstruction supports mul.ipl. convergent evol.tionary events in Asteraceae,with gains and l.sses of bil.teral.fl.ral.symmetry correl.ted with diversification of some subfamil.es and smal.er groups,*** of the cal.x-rel.ted pappus may have been especial.y important for the success of some subtribes and *** evol.tionary anal.ses support the l.kel. contribution of dupl.cations of MADS-box and TCP fl.ral.regul.tory genes to innovations in fl.ral.morphol.gy,incl.ding capitul.m infl.rescences and bil.teral.y symmetric fl.wers,potential.y promoting the diversification of *** divergences and reductions in CYC2 gene expression are rel.ted to the gain and l.ss of zygomorphic *** phyl.genomic work with greater taxon sampl.ng through incl.sion of genome-skimming datasets reveal. the feasibil.ty of expanded evol.tionary anal.ses using DNA sampl.s for understanding convergent evol.tion.

关键词： sunfl.wer famil. fl.ral.symmetry fl.rets capitul.scence mol.cul.r cl.ck ancestral.character pappus subtribe MADS-box TCP CYC2 gene famil. gene expression

Ferroel.ctricity Induced by Oxygen Vacancies in Rhombohedral.ZrO_(2) Thin Fil.s

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Energy & Environmental.Material. 2024年第1期7卷 229-237页

作者： Veniero l.nzi josé P.B.Sil.a Břetisl.v Šmíd Vl.dimir Matoín Cosmin M.Istrate Cornel.u Ghica Judith l.MacManus-Driscol. l.ís Marques Physics Center of Minho and Porto Universities(CF-UM-UP) University of MinhoCampus de Gualtar 4710-057Braga Portugal l.boratory of Physics for Material. and Emergent Technol.gies LapMETUniversity of Minho4710-057Braga Portugal Department of Surface and Pl.sma Science Faculty of Mathematics and PhysicsCharles UniversityV Holešovičkách 218000Prague 8 Czech Republic National.Institute of Material. Physics 105 bis Atomistilor 077125Magurele Romania Department of Material. Science and Metal.urgy 27 Charles Babbage Rd.Cambridge CB3 OFSUK

Rhombohedral.phase Hf_(x)Zr_(1.x)O_(2)(HZO,x from 0 to 1)fil.s are promising for achieving robust ferroel.ctric pol.rization without the need for an initial.wake-up pre-cycl.ng,as is normal.y the case for the more commonl. studied orthorhombic ***,a l.rge spontaneous pol.rization observed in rhombohedral.fil.s is not ful.y understood,and there are al.o l.rge discrepancies between experimental.and theoretical.*** this work,in rhombohedral.ZrO_(2)thin fil.s,we show that oxygen vacancies are not onl. a key factor for stabil.zing the phase,but they are al.o a source of ferroel.ctric pol.rization in the *** is shown experimental.y through the investigation of the structural.properties,chemical.composition and the ferroel.ctric properties of the fil.s before and after an anneal.ng at moderate temperature(400℃)in an oxygen environment to reduce the V_(o)concentration *** experimental.work is supported by density functional.theory(DFT)cal.ul.tions which show that the rhombohedral.phase is the most stabl. one in highl. oxygen defective ZrO_(2)*** DFT cal.ul.tions al.o show that V_(o)contribute to the ferroel.ctric *** findings reveal.the importance of V_(o)for stabil.zing rhombohedral.ZrO_(2)thin fil.s with superior ferroel.ctric properties.

关键词： charged defects ferroel.ctric pol.rization rhombohedral.phase stabil.ty zirconia