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Insight of natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-likeness, and Molecular Dynamics Approach

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Computational Molecular Bioscience 2024年第2期14卷 35-58页

作者： laurent Gael Eyia Andiga Boris Davy Bekono Désiré Mama Bikele Pie Pascal Onguéné Amoa luc Calvin Owono Owono luc léonard Mbaze Meva’a Department of Chemistry Faculty of Science University of Douala Douala Cameroon Department of Physics Ecole Normale Suprieure University of Yaound 1 Yaound Cameroon Center for Drug Discovery Faculty of Science University of Buea Buea Cameroon Department of Chemistry University of Yaound I Institute of Wood Technology Mbalmayo Cameroon CEPAMOQ Faculty of Science University of Douala Douala Cameroon

In the purpose to design novel antituberculosis (anti-TB) drugs agents against Mycobacterium tuberculosis (Mtb), we have built a molecular library around 42 Halimane Diterpenoids isolated from natural sources. Two Mtb enzymes drug targets (Mtb Mycothiol S-transferase and Mtb Homoserine transacetylase) have been adopted. The pharmacological potential was investigated through molecular docking, molecular dynamics simulation, density functional theory (gas phase and water) and ADMET analysis. Our results indicate that (2R,5R,6S)-1,2,3,4,5,6,7,8-octahydro-5-((E)-5-hydroxy-3-methylpent-3-enyl)-1,1,5,6-tetramethylnaphtha-l.ne-2-ol (compound 20) has displays higher docking score with each of the selected drug targets. In addition, this molecule exhibits a satisfactory drug potential activity and a good chemical reactivity. Its improved kinetic stability in the Mtb Mycothiol S-transferase enzyme reflects its suitability as a novel inhibitor of Mtb growth. This molecule has displayed a good absorption potential. Our results also show that its passive passage of the intestinal permeability barrier is more effective than that of first-l.ne treatments (ethambutol, isoniazid). In the same way, this anti-TB druglikeness has shown to be able to cross the blood brain barrier.

关键词： Antituberculosis Druglikeness Density Functional Theory Halimane Diterpenoids Molecular Docking Molecular Dynamics Simulation

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Adaptive-optical 3D microscopy for microfluidic multiphase flows

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light(Advanced Manufacturing) 2024年第3期5卷 105-119页

作者： Clemens Bilsing Erik nützenadel Sebastian Burgmann Jürgen Czarske lars Büttner laboratory of Measurement and Sensor System Techniques TUD Dresden University of Technology01069 DresdenGermany Chair of Fluid Mechanics Bergische Universitát Wuppertal42119 WuppertalGermany BIOlAS Laboratory of Measurement and Sensor System Techniques01069 DresdenGermany

Measurements based on optical microscopy can be severely impaired if the access exhibits variations of the refractive *** the case of fluctuating liquid-gas boundaries,refraction introduces dynamical aberrations that increase the measurement *** is preval.nt at multiphase flows(***,film flows)that occur in many technical applications as for example in coating and cleaning processes and the water management in fuel *** this paper,we present a novel approach based on adaptive optics for correcting the dynamical aberrations in real time and thus reducing the measurement *** shape of the fluctuating water-air interface is sampled with a reflecting light beam(Fresnel Guide Star)and a Hartmann-Shack sensor which makes it possible to correct its influence with a deformable mirror in a closed ***-dimensional flow measurements are achieved by using a double-helix point spread *** measure the flow inside a sessile,oscillating 50-μl droplet on an opaque gas diffusion layer for fuel cells and show that the temporally varying refraction at the droplet surface causes a systematic underestimation of the flow field magnitude corresponding to the first droplet eigenmode which plays a major role in their detachment *** demonstrate that the adaptive optics correction is able to reduce this systematic ***,the adaptive optics system can pave the way to a deeper understanding of water droplet formation and detachment which can help to improve the efficiency of fuels cells.

关键词： Double-Helix point spread function Adaptive optics Particle tracking velocimetry Aberration correction Depth-resolving microscopy Closed-loop control

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A Theoretically Grounded Question Answering Data Set for Evaluating Machine Common Sense

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Data Intelligence 2024年第1期6卷 1-28页

作者： Henrique Santos Ke Shen Alice M.Mulvehill Mayank Kejriwal Deborah l.McGuinness Rensselaer Polytechnic Institute Troy NY Information Sciences Institute Marina del Rey CA

Achieving machine common sense has been a l.ngstanding problem within Artificial *** far,benchmark data sets that are grounded in a theory of common sense and can be used to conduct rigorous,semantic evaluations of common sense reasoning(CSR)systems have been *** expectation of the AI community is that neuro-symbolic reasoners can help bridge this gap towards more dependable systems with common *** propose a novel benchmark,called Theoretically Grounded common sense Reasoning(TG-CSR),modeled as a set of question answering instances,with each instance grounded in a semantic category of common sense,such as space,time,and *** benchmark is few-shot i.e.,only a few training and validation examples are provided in the public release to avoid the possibility of *** from recent evaluations suggest that TG-CSR is chall.nging even for state-of-the-art statistical *** to its semantic rigor,this benchmark can be used to evaluate the common sense reasoning capabilities of neuro-symbolic systems.

关键词： reasoning Intelligence instance

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Phage lytic proteins: a natural approach to agro-food safety

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Food Science and Human Wel.ness 2024年

作者： Seila Agún lucía Fernández Ana Rodríguez Pilar García Instituto de Productos lácteos de Asturias (IPlA-CSIC). DairySafe Group.Instituto de Investigación Sanitaria del Principado de Asturias (ISPA)

Sustainability is a leading trend in the context of food production. Additionally， consumers increasingly demand safer and less-processed products. Among the different technologies used to maintain the quality and extend the shelf-life of fresh and minimally-processed food， natural antimicrobial agents offer a promising strategy to replace conventional compounds. In this regard， phage lytic proteins or lysins， such as endolysins and virion-associated peptidoglycan hydrolases (VAPGHs)， have been proposed as a viable option for the avoidance and elimination of undesirable bacteria within the food production chain. Even when applied exogenously， these proteins can degrade the bacterial cell wall maintaining their lytic activity. This feature， al.ngside their modular structure， which can be exploited for bioengineering， provides significant biotechnological potential. However， despite the promising properties of lysins， the main obstacle for their commercialization is the limited legal information regulating their use. This chall.nge underscores the need to navigate complex regulatory pathways. The primary objective of this review is to address this crucial gap and summarize the many prospective applications of endolysins during the different stages of food production. By doing so， we aim to provide clarity and insight into the regulatory chall.nges that must be overcome for the successful utilization of lysins.

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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 controll.ng the Ru calcination atmosphere

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

作者： Alejandro Bermejo-lópez Beñat Pereda-Ayo Jon A.Onrubia-Calvo JoséA.González-Marcos Juan R.González-Velasco Department of Chemical Engineering Faculty of Science and TechnologyUniversidad del País Vasco UPV/EHUBarrio Sarrienas/n48940 LeioaBizkaiaSpain

Integrated CO_(2)capture and utilization(ICCU)technology requires dual functional materials(DFMs)to carry out the process in a single reaction *** influence of the calcination 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 alumina and calcined in ***,Ru precursor is impregnated and four aliquotes are subjected to different calcination protocols:static air in muffle 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 *** catalytic behavior is evaluated,in cycles of CO_(2)adsorption and hydrogenation to CH_(4),and temporal evolution of reactants and products concentrations is *** calcination atmosphere influences the physicochemical properties and,ultimately,activity of *** data and catalytic performance discover the acccomodation of Ru nanoparticles disposition and basic sites is mostly influencing the catalytic *** calcined under n_(2)flow(RunaCa-n_(2))shows the highest CH_(4)production(449μmol/g at 370℃),because a well-controlled 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 calcination in a n_(2)flow is revealed as the optimal calcination protocol to achieve highly efficient DFM for integrated CO_(2)adsorption and hydrogenation applications.

关键词： CO_(2)methanation Integrated CO_(2)capture and utilization(ICCU) Dual functional material(DFM) Ru calcination atmosphere

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Amyloid-beta pathology-induced nanoscale synaptic disruption:the case of the GABA_B-GIRK assembly

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neural Regeneration Research 2025年第5期20卷 1409-1410页

作者： Rafael lujan Alejandro Martín-Belmonte Sergi Ferré Francisco Ciruela Synaptic Structure laboratory Instituto de Biomedicina de la UCLM(IB-UCLM)Departamento de Ciencias MédicasInstituto de Investigación en Salud de Castilla-La Mancha(IDISCAM)Facultad de MedicinaUniversidad Castilla-La ManchaCampus BiosanitarioC/AlmansaAlbaceteSpain Integrative neurobiology Section National Institute on Drug AbuseIntramural Research ProgramNational Institutes of HealthBaltimoreMDUSA Pharmacology Unit Department of Pathology and Experimental TherapeuticsSchool of Medicine and Health SciencesInstitute of NeurosciencesUniversity of BarcelonaNeuropharmacology&Pain GroupNeuroscience ProgramBellvitge Institute for Biomedical ResearchL’Hospitalet de LlobregatSpain

Alzheimer's disease (AD) is characterized by an imbal.nce between excitatory and inhibitory brain networks,leading to aberrant homeostatic synaptic *** has progressively been recognized as syna ptopathy and syna ptic dysfunction has been identified as a key component of its pathogenesis (Schirinzi et al.,2020).Syna ptic dysfunction is believed to precede synapse loss,a primary biological correlate of cognitive decl.ne in AD,inevita bly associated with neuronal death.

关键词： Alzheimer pathology

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Template-Induced Graphitic nanodomains in nitrogen-Doped Carbons Enable High-Performance Sodium-Ion Capacitors

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Energy & Environmental Materials 2024年第4期7卷 295-303页

作者： Chun li Zihan Song Minliang liu Enrico lepre Markus Antonietti Junwu Zhu Jian liu Yongsheng Fu nieves lópez-Salas Key laboratory for Soft Chemistry and Functional Materials of Ministry of Education Nanjing University of Science and Technology Colloid Chemistry Department Max Planck Institute of Colloids and Interfaces School of Engineering Faculty of Applied Science University of British Columbia

Sodium-ion capacitors (SICs) have great potential in energy storage due to their low cost,the abundance of na,and the potential to deliver high energy and power *** article demonstrates a template-assisted method to i... 详细信息

关键词： anode graphitic nanodomains n-doped carbons sodium-ion capacitor template

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Exact solutions for magnetohydrodynamic nanofluids flow and heat transfer over a permeable axisymmetric radially stretching/shrinking sheet

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Chinese Physics B 2024年第2期33卷 108-114页

作者： U.S.Mahabaleshwar G.P.Vanitha l.M.Pérez Emad H.Aly I.Pop Department of Studies in Mathematics Davangere UniversityShivagangothriDavangereIndia Departamento de F´ısica FACIUniversidad de Tarapac´aCasilla 7DAricaChile Department of Mathematics Faculty of EducationAin Shams UniversityRoxyCairoEgypt Department of Mathematics Babes-Bolyai University400084 Cluj-NapocaRomania

We report on the magnetohydrodynamic impact on the axisymmetric flow of Al_(2)O_(3)/Cu nanoparticles suspended in H_(2)O past a stretched/shrinked *** the use of partial differential equations and the corresponding thermophysical characteristics of nanoparticles,the physical flow process is *** resultant nonl.near system of partial differential equations is converted into a system of ordinary differential equations using the suitable similarity *** transformed differential equations are solved *** of the magnetic parameter,solid volume fraction and stretching/shrinking parameter on momentum and temperature distribution have been analyzed and interpreted *** skin friction and nusselt number were also *** addition,existence of dual solution was deduced for the shrinking sheet and unique solution for the stretching ***,Al_(2)O_(3)/H_(2)O nanofluid flow has better thermal conductivity on comparing with Cu/H_(2)O ***,it was found that the first solutions of the stream are stable and physically realizable,whereas those of the second ones are unstable.

关键词： magnetohydrodynamic nanofluid stretching/shrinking sheet axisymmetric flow analytical solution suction/injection

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两株促进植物生长菌及其混合菌剂对888速生白菜的促生长作用

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分子植物育种 2024年第14期22卷 4681-4691页

作者：张文菲潘思蜜李金秋姜明国王金子广西民族大学海洋与生物技术学院广西多糖材料与改性重点实验室海洋生物资源保护与利用重点实验室南宁530008

为了寻找对作物有促生高效的混合菌剂,本研究利用从广西石角红树林筛选的两株菌株(l113和l35)建立以糖蜜废弃物为载体的混合菌剂,采用钼锑抗比色试验筛选最佳混合菌株配方;通过正交试验确定复合菌株的最佳发酵条件;通过盆栽实验对混合... 详细信息

为了寻找对作物有促生高效的混合菌剂,本研究利用从广西石角红树林筛选的两株菌株(l113和l35)建立以糖蜜废弃物为载体的混合菌剂,采用钼锑抗比色试验筛选最佳混合菌株配方;通过正交试验确定复合菌株的最佳发酵条件;通过盆栽实验对混合菌株对888速生白菜的促生作用进行验证。钼锑抗实验结果表明,菌株l113和l35配比为1∶1(体积比)、接种量为3%(体积比)进行配制的混合菌株的溶磷量为89.12 mg/l,此条件下配制的混合菌株的磷含量最佳。正交试验结果表明,配制的混合菌株最佳发酵条件为温度30℃,p H值为7.5,发酵时间为72 h,实验验证复合菌株的混菌数为1×109CFU/ml。盆栽试验结果表明,菌株l113和l35混合对白菜具有良好的促生效果,施用混合菌液白菜幼苗的株高、鲜重、干重和叶片数分别较清水对照(CK1)显著提高19.35%、24.22%、33.21%和28.60%,分别较无菌培养基对照(CK2)提高4.22%、16.50%、22.22%和16.36%,说明通过两株混合菌液配制发酵液培养的白菜生长状况优于对照组。本实验以糖蜜为培养基研制的混合菌剂,为复合菌剂的进一步产业化生产和推广提供了菌株配方和重要的实验数据支持。

关键词：混合菌种糖蜜废弃物发酵体系构建白菜促生

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An electropenetrography waveform library for the probing and ingestion behaviors of Culex tarsalis on human hands

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Insect Science 2024年第4期31卷 1165-1186页

作者： Anastasia M.W.Cooper Samuel B.Jameson Victoria Pickens Cameron Osborne Elaine A.Backus Kristopher Silver Dana n.Mitzel Department of Entomology Kansas State UniversityManhattanKansasUSA Department of Tropical Medicine Tulane University School of Public Health and Tropical MedicineNew OrleansLos AngelesUSA USDA Agricultural Research Service San Joaquin Valley Agricultural Sciences CenterParlierCaliforniaUSA national Bio and Agro-Defense Facility USDA Agricultural Research ServiceManhattanKansasUSA

Culex tarsalis Coquillett(Diptera:Culicidae)mosquitoes are capable of vectoring numerous pathogens affecting public and animal ***,the probing behaviors of mosquitoes are poorly understood because they occur in opaque ***(EPG)has the potential to elucidate these behaviors by recording the electrical signals generated during *** used an AC–DC EPG with variable input resistors(Ri levels)to construct a waveform library for *** feeding on human *** events associated with mosquito probing were used to characterize waveforms at four Ri levels and with two electrical current *** optimal settings for EPG recordings of *** probing on human hands was an Ri level of 10^(7)Ohms using an applied signal of 150 millivolts alternating *** for *** included those previously observed and associated with probing behaviors in Aedes aegypti l.(Diptera:Culicidae):waveform families J(surface salivation),K(stylet penetration through the skin),l(types 1 and 2,search for a blood vessel/ingestion site),M(types 1 and 2,ingestion),n(type 1,an unknown behavior which may be a resting and digestion phase),and W(withdrawal).However,we also observed variations in the waveforms not described in ***,which we named types l3,M3,M4,and *** investigation enhances our understanding of mosquito probing *** also provides a new tool for the automated calculation of peak *** work will facilitate future pathogen acquisition and transmission studies and help identify new pest and disease management targets.

关键词： AC-DC blood feeders electrical penetration graph EPG human hands mosquitoes waveform library

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