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In silico identification of antiviral compounds for the treatment of chikungunya virus infection:qsar modelling and md simulation analysis

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medicine in Novel Technology and Devices 2024年第2期22卷 102-114页

作者： Hayder m Abdulhamza muthanna s.Farhan sara.s Hassan Hany Aqeel Al-Hussainy Amjad Ibrahim Oriabi Department of Pharmacy Kut University CollegeAlkutWasit52001Iraq Department of Pharmaceutical Chemistry College of PharmacyUniversity of BaghdadBaghdadIraq Al-manara College for medical sciences Department of PharmacyIraq Department of Pharmacy Hilla University CollegeBabylonIraq Dr Hany Akeel Institute Iraqi Medical Research CenterBaghdad10001Iraq

Chikungunya virus(CHIKV),transmitted by arthropods,has gained global recognition for its impact on public *** has expanded globally,including Africa,Asia,and the Indian subcontinent,and has a helicase protein in its genome that is crucial for its ***,the study targeted the helicase protein of CHIKV with 745 antiviral compounds using an mL-based QsAR model and molecular *** binders(5279172,78161839,6474310,and 5330286)were selected for mD simulation based on the control(silvestrol).All compounds had the highest binding scores,with 78161839 showing the most consistent RmsD and the least conformational variation,indicating high *** also showed the lowest binding free energy(ΔG¼31.31 kcal/mol),indicating energetically favourable *** and FEL also depicted the stable complex confirmation of the protein and 78161839 complex during the 100 ns ***,this study aimed to identify helicase function antiviral binders that could be experimentally tested for treating CHIKV.

关键词： Chikungunya virus machine learning based QsAR molecular dynamic solution Helicase

Liquid crystal immunosensors for the selective detection of Escherichia coli with a fast analysis tool

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Photonics Research 2024年第7期12卷 1564-1573页

作者： sANDRO C.OLIVEIRA mARIA s.sOAREs BÁRBARA V.GONÇALVEs ANDREIA C.m.RODRIGUEs AmADEU m.V.m.sOAREs RITA G.sOBRAL NUNO F.sANTOs JAN NEDOmA PEDRO L.ALmEIDA CARLOs mARQUEs CICECO-Aveiro Institute of materials Physics DepartmentUniversity of Aveiro3810-193 AveiroPortugal i3N Physics DepartmentUniversity of Aveiro3810-193 AveiroPortugal Associate Laboratory i4HB-Institute for Health and Bioeconomy School of Sciences and TechnologyNOVA University of Lisbon1099-085 LisbonPortugal CEsAm-Centre for Environmental and marine studies and Department of Biology University of Aveiro3810-193 AveiroPortugal Department of Telecommunications VSB-Technical University of OstravaOstrava 70800Czech Republic i3N-CENImAT School of Sciences and TechnologyNOVA University of Lisbon1099-085 LisbonPortugal UnIRE ISELPolytechnic Institute of Lisbon1549-020 LisbonPortugal Department of Physics VSB-Technical University of OstravaOstrava 70800Czech Republic

The consumption of contaminated food may cause serious illnesses,and traditional methods to detect Escherichia coli are still associated with long waiting times and high costs given the necessity to transport samples to specialized *** is a need to develop new technologies that allow cheap,fast,and direct monitoring at the site of ***,in this work,we developed optical immunosensors for the selective detection of ***,based on liquid crystal technology,whose molecules can align in different manners depending on the boundary conditions (such as substrates) as well as the environment that they *** glass substrate was functionalized with *** antibody using cysteamine as an intermediate,and a vertical alignment was imposed on the liquid crystal molecules by using DmOAP during *** presence of bacteria disrupts the alignment of the liquid crystal molecules,changing the intensity of light emerging between cross polarizers,measured using a polarized optical microscope and a *** was possible to detect *** in suspensions in the concentration range from 2.8 cells/mL to 2.8×10^(9) cells∕*** was also evaluated,and the sensors were used to analyze contaminated water samples.A prototype was developed to allow faster,in-situ,and easier analysis avoiding bulky instruments.

关键词： crystal alignment analysis

Artificial Intelligence:A new era for spatial modelling and interpreting climate-induced hazard assessment

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Geoscience Frontiers 2024年第4期15卷 1-13页

作者： Abhirup Dikshit Biswajeet Pradhan sahar s.matin Ghassan Beydoun m.santosh Hyuck-Jin Park Khairul Nizam Abdul maulud Centre for Advanced modelling and Geospatial Information systems(CAmGIs) School of Civil&Environmental EngineeringFaculty of Engineering and ITUniversity of Technology SydneyNSW 2007Australia Earth Observation Center Institute of Climate ChangeUniversiti Kebangsaan Malaysia43600 UKM BangiSelangorMalaysia Department of Energy and mineral Resources Engineering Sejong UniversityChoongmu-gwan209 Neungdong-roGwangjin-guSeoul 05006Republic of Korea school of Earth sciences and Resources China University of Geosciences BeijingXueyuan RoadBeijing 100083China Department of Earth sciences University of AdelaideAdelaideSouth AustraliaAustralia Faculty of science Kochi UniversityKochi 780-8520Japan

The application of Artificial Intelligence in various fields has witnessed tremendous progress in the recent *** field of geosciences and natural hazard modelling has also benefitted immensely from the introduction of novel algorithms,the availability of large quantities of data,and the increase in computational *** enhancement in algorithms can be largely attributed to the elevated complexity of the network architecture and the heightened level of abstraction found in the network's later *** a result,AI models lack transparency and accountability,often being dubbed as"black box"*** AI(XAI)is emerging as a solution to make AI models more transparent,especially in domains where transparency is *** discussion surrounds the use of XAI for diverse purposes,as researchers explore its applications across various *** the growing body of research papers on XAI case studies,it has become increasingly important to address existing gaps in the *** current literature lacks a comprehensive understanding of the capabilities,limitations,and practical implications of *** study provides a comprehensive overview of what constitutes XAI,how it is being used and potential applications in hydrometeorological natural *** aims to serve as a useful reference for researchers,practitioners,and stakeholders who are currently using or intending to adopt XAI,thereby contributing to the advancements for wider acceptance of XAI in the future.

关键词： Artificial Intelligence Explainable AI(XAI) Climate change spatial modelling Natural hazards

Physical properties and maximum allowable mass-radius relation of complexity-free compact stellar objects within modified f(R,T)gravity formalism

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Chinese Physics C 2024年第7期48卷 273-288页

作者： m.K.Jasim s.K.maurya Abdelghani Errehymy Ali Khalid Jassim Kottakkaran sooppy Nisar Abdel-Haleem Abdel-Aty Department of mathematical and Physical sciences College of Arts and SciencesUniversity of NizwaNizwa 616Sultanate of Oman Astrophysics Research Centre School of MathematicsStatistics and Computer ScienceUniversity of KwaZulu-NatalPrivate Bag X54001Durban 4000South Africa Electrical Engineering Department College of EngineeringMustansiriyah UniversityBaghdadIraq Department of mathematics College of Science and Humanities in AlkharjPrince Sattam bin Abdulaziz UniversityAl KharjSaudi Arabia Department of Physics College of SciencesUniversity of BishaP.O.Box 344Bisha 61922Saudi Arabia

This paper investigates the physical properties and predicted radii of compact stars generated by the Tolman-IV complexity-free model within the background of modified gravity theory,particularly the f(R,T)-gravity theory,under complexity formalism for a spherically symmetric spacetime proposed by ***[Phys Rev D 97:044010,2018].By solving the resulting set of differential equations,we obtain the explicit forms of the energy-momentum(Em)tensor components,including the density,radial pressure,and tangential *** influence of the parameterχon various physical properties of the star is thoroughly *** model undergoes a series of rigorous tests to determine its physical *** findings indicate that the model exhibits regularity,stability,and a surface with vanishing *** boundary of this surface is determined by carefully selecting the parameter *** complexity method employed in f(R,T)gravity offers an interesting approach for developing astrophysical models that are consistent with observable events as demonstrated by recent *** this regard,we use observational data from the GW190814 event,detected by the LIGO and Virgo observatories,to investigate the validity of the Tolman-IV model in f(R,T)*** analysis includes comparing the model's predictions with the observed characteristics of the compact object involved in the *** addition,data from two-millisecond pulsars,PsR J1614-2230 and PsR J0952-0607,are incorporated to further constrain the theoretical ***,we present a diagram depicting the relationship between the total mass and radius of the compact object candidates for different values ofχ.

关键词： complexity modified gravity compact stars

Co-doped Ni_(3)s_(2) nanosheet array: A high-efficiency electrocatalyst for alkaline seawater oxidation

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Nano Research 2024年第3期17卷 1050-1055页

作者： meng Yue Xun He shengjun sun Yuntong sun mohamed s.Hamdy mhamed Benaissa Alsamani A.m.salih Jun Liu Xuping sun College of Chemistry Chemical Engineering and Materials ScienceShandong Normal UniversityJinan 250014China Institute of Fundamental and Frontier sciences University of Electronic Science and Technology of ChinaChengdu 610054China Department of Chemistry College of ScienceKing Khalid UniversityP.O.Box 9004Abha 61413Saudi Arabia Department of Chemical Engineering College of EngineeringUniversity of Ha’ilP.O.Box 2440Ha’il 81441Saudi Arabia Department of Otolaryngology-Head&Neck surgery West China HospitalSichuan UniversityChengdu 610041China

Developing efficient and durable oxygen evolution reaction(OER)catalysts holds great promise for green hydrogen production via seawater electrolysis,but remains a ***,we report a Co-doped Ni_(3)s_(2) nanosheet array on Ni foam(Co-Ni_(3)s_(2)/NF)as a high-efficiency OER electrocatalyst for *** alkaline conditions,Co-Ni_(3)s_(2)/NF requires an overpotential of only 368 mV to drive 100 mA·cm^(–2),superior to Ni_(3)s_(2)/NF(385 mV).Besides,it exhibits at least 50-h continuous electrolysis.

关键词： Co doping Ni_(3)s_(2)nanosheet array oxygen evolution reaction seawater electrolysis electrocatalyst

Genetic Variability and Phenotypic Correlations study among Grain Quality Traits and mineral Elements Concentrations in Colored and Non-Colored Rice (Oryza sativa L.)

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Phyton-International Journal of Experimental Botany 2024年第7期93卷 1733-1748页

作者： Adel A.Rezk mohamed m.El-malky Heba I.mohamed Hossam s.El-Beltagi Agricultural Biotechnology Department College of Agricultural and Food ScienceKing Faisal UniversityAl-Ahsa31982Saudi Arabia Plant Pathology Research Institute Agriculture Research CenterGiza12619Egypt Rice Research and Training Center Field Crop Research InstituteAgriculture Research Center33717Egypt Biological and Geological sciences Department Faculty of EducationAin Shams UniversityCairo11511Egypt Biochemistry Department Faculty of AgricultureCairo UniversityGiza12613Egypt

Twenty-four rice genotypes were examined to assess genetic variability,heritability,and correlations for seven-grain quality traits,eight nutritional elements,and *** revealed signiﬁcant differences for the quality traits *** every trait under study,the phenotypic coefﬁcient of variation was higher than the correspon-dence genotypic coefﬁcient of *** in a broad sense varied from 29.75%for grain length to 98.31%for the elongation *** percentage recovery had a highly signiﬁcant positive correlation with milling and head rice ***,milling percentage had a highly positive correlation with head rice *** amylose percentage,all the genotypes belonged to low amylose except the Hassawi-1 variety,which had intermediate amylose *** nutrition contents of magnesium(mg),sodium(Na),potas-sium(K),calcium(Ca),copper(Cu),manganese(mn),zinc(Zn),iron(Fe),or protein percentage gave different variations for 24 rice genotypes under all the nutritional *** the 24 genotypes,ten rice genotypes–HighNutrient-1,HighNutrient-2,HighNutrient-9,HighNutrient-8,HighNutrient-3,Hassawi-2,HighNutrient-7,HighNutrient-6,Hassawi-1,and HighNutrient-4–had the highest heist value for all nutritional and protein con-tents,and could be used as a donor to improving new *** was a positive and signiﬁcant correlation between magnesium mg,K,Zn and ***,K had a positive correlation with zinc Zn,Fe,and protein *** analysis was divided into two groups:theﬁrst group included all genotypes rich in nutri-ents,while the remaining genotypes with low nutritional content were included in the second group.

关键词： Amylose cluster analysis genotypes grain quality mineral nutrition rice

system integration analysis of a zeolite 13x thermal energy storage

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Energy and Built Environment 2024年第4期5卷 568-579页

作者： s.De Antonellis L.P.m.Colombo P.Castellazzi A.Rossetti L.marocco Politecnico di milano Department of Energyvia Lambruschini 4Milan 20156Italy Ricerca sul sistema Energetico-RsE s.p.A. Tecnologie di Generazione e Materialivia R.Rubattino 54Milan 20134Italy

Nowadays a major energy transition aimed at cutting CO 2 emissions has begun,with the ambitious goal of drasti-cally reducing the dependence on fossil fuels and promoting the use of renewable energy *** this context,energy storage systems play a key role in ensuring a stable,secure and time-aligned energy *** sorption thermal energy storages(TEss)can contribute to such transition,since they are simple and cheap devices able to provide a hot airflow with a high energy density and to store energy for long *** this work,open sorption TEs systems operated with Zeolite13X are investigated with a focus on the integration in practical ***,the experimental analysis and modelling of the sole TEs system is ***,the integration of the TEs at system level is carried *** analysis evidences that a significant reduction of storage capac-ity occurs if air humidification is necessary before the adsorption process or afterwards to keep adequate indoor comfort conditions for the *** the exemplary case study considered,an energy density of 150 kWhm^(−3) can drop to 40 kWhm−3 in case of complete compensation of the adsorbed water through a *** paper provides useful guidelines for evaluating the performance of a TEs integrated system in terms of specific energy and *** also identifies applications involving high latent loads(e.g.,swimming pools,locker rooms)or for which low relative air humidity is required(*** of vehicles to prevent condensation on windows)as particularly beneficial for using a TEs system.

关键词： Energy storage Adsorption Zeolite system integration Numerical model

In vivo and in vitro study of resorbable magnesium wires for medical implants:mg purity,surface quality,Zn alloying and polymer coating

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Journal of magnesium and Alloys 2024年第6期12卷 2472-2488页

作者： K.Tesar J.Luňácková m.Jex m.Žaloudková R.Vrbová m.Bartoš P.Klein L.Vištejnová J.Dušková E.Filová Z.sucharda m.steinerová s.Habr K.Balík A.singh Department of materials Faculty of Nuclear Sciences and Physical EngineeringCzech Technical University in PragueTrojanova 13Prague 12000Czech Republic Institute of Physics Czech Academy of SciencesNa Slovance 2Prague 18221Czech Republic Institute of Dental medicine First Faculty of MedicineCharles University and General University Hospital in PragueKaterinská32Prague 12801Czech Republic Department of Physics Faculty of Nuclear Sciences and Physical EngineeringCzech Technical University in PragueBrehová7Prague 11519Czech Republic Department of Composites and Carbon materials Institute of Rock Structure and MechanicsCzech Academy of SciencesV Holešovickách 41Prague 18209Czech Republic Institute of Anatomy First Faculty of MedicineCharles UniversityU Nemocnice 3Prague 12800Czech Republic Biomedical Center Faculty of Medicine in PilsenCharles UniversityAlej Svobody 76Pilsen 32300Czech Republic Department of Pathological Physiology Faculty of Medicine in PilsenCharles UniversityAlej Svobody 7632300 PilsenCzech Republic Department of Histology and Embryology Faculty of Medicine in PilsenCharles UniversityAlej Svobody 7632300 PilsenCzech Republic Institute of Pathology First Faculty of MedicineCharles University and General University Hospital in PragueStudnickova 2Prague 12800Czech Republic Department of Biomaterials and Tissue Engineering Institute of PhysiologyCzech Academy of SciencesVidenska 1083Prague 14200Czech Republic Research Center for structural materials National Institute for Materials Science1-2-1 SengenTsukuba 305-0047Japan

magnesium is an excellent material in terms of biocompatibility and its corrosion products can serve as an active source for new bone ***,localized corrosion and H_(2)generation limit the potential of mg-based *** low-alloyed mg-Zn wires can strongly reduce problems with large H_(2)bubbles and improve the mechanical properties considerably while maintaining excellent long-term *** pickling and a polymer coating can be effectively used to lower the rate of in vivo *** this work,microstructural,mechanical,and in vitro characterization of 250μm and 300μm extruded wires made from ultra-pure mg,commercially pure mg,mg-0.15Zn,mg-0.4Zn and mg-1Zn was ***,mg-0.4Zn wires together with a variant coated with a copolymer of L-lactide andε-caprolactone were tested in vivo on artificially damaged Wistar rat *** on the observed mg-induced osteogenesis,polymer-coated mg wires with a small addition of Zn are a perspective material for bone-support applications,such as cerclage and fixation wires.

关键词： magnesium Resorbable mg wire mg-Zn implant degradation Biocompatibility study Zn grain boundary segregation

Impact of Zika virus non-structural protein mutations on hippocampal damage

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Neural Regeneration Research 2025年第8期20卷 2307-2308页

作者： Larissa m.G.Cassiano Roney s.Coimbra Neurogenômica/Imunopatologia Instituto RenéRachouFiocruzBelo HorizonteBrazil Departamento de Bioquímica e Imunologia Instituto de Ciências BiológicasUniversidade Federal de Minas GeraisBelo HorizonteBrazil

The Zika virus(ZIKV),a member of the Flaviviridae family,attracted worldwide attention for its connection to severe neurological effects,notably microcephaly in newborns,first reported during the 2015 epidemic in ***,its impact goes beyond fetal and neonatal abnormalities,also affecting the central nervous system(CNs)in both children and adults,leading to enduring cognitive and behavioral impairments.

关键词： damage fetal neonatal