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In Silico and in Vitro Analysis of Pyrazolone Derivatives against Zika Virus and Identification of Potential NS5 Methyltransferase Inhibitors by molecular Docking

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Journal of Biosciences and Medicines 2024年第7期12卷 214-229页

作者： Luciene Soares Silva Tiago Soares Barbosa Maria Leonisa Sanchez-Nuñez Aldenise Mont Serrat Rosa da Silva Vitor Won-Held Rabelo Leonardo dos Santos Corrêa Amorim Leonardo Alves Miceli Percilene Fazolin Vegi Alice Bernardino Helena Carla Castro Izabel Christina Nunes de Palmer Paixão Science and Biotechnology Graduate Program Department of Cellular and Molecular Biology Institute of Biology Fluminense Federal University Niteri Brazil Science and Biotechnology Graduate Program Department of Cellular and Molecular Biology Institute of Biology Fluminense Federal University Niterói Brazil Laboratory of Antibiotics Biochemistry Teaching and Molecular Modeling Institute of Biology Fluminense Federal University Niterói Brazil Laboratory of Organic Chemistry at the Institute of Chemistry Institute of Biology Fluminense Federal University Niterói Brazil

Zika virus (ZIKV), a mosquito-borne flavivirus, has been associated with benign infections for decades. However, it has become a public health concern due to its association with severe fetal and neurological complications. Although many efforts have been made to control ZIKV infection, approved vaccines or antiviral drugs are still lacking. Consequently, the development of new effective anti-ZIKV agents is urgently needed. In this context, we investigated the antiviral potential of pyrazolone derivatives against ZIKV replication using in silico and in vitro methods. The four pyrazolone derivatives evaluated (1a, 1b, 1c, and 1d) inhibited over 50% of ZIKV replication with low cytotoxicity. Among them, compound 1b exhibited the most potent activity (EC50 = 4.3 μM) and the highest selectivity (SI = 342). Mechanism of action studies indicated that these compounds act at early stages of virus replication, and compound 1b can also directly inactivate ZIKV particles. molecular docking studies suggested that these compounds can bind to and block the activity of ZIKV NS5 methyltransferase. Finally, pharmacokinetic and toxicological predictions have reinforced the safety and drug-like profiles of these derivatives. In conclusion, the pyrazolone scaffold proved to be valuable for anti-ZIKV drug development, and the derivatives studied deserve further investigation.

关键词： Zika Pyrazolone NS5 Methyltransferase Antivirals

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Assessment of plant diversity of endemic species of the Saharo-Arabian region in Egypt

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Journal of Arid Land 2024年第7期16卷 1000-1021,I0002-I0044页

作者： Asmaa S ABO HATAB Yassin M AL-SODANY Kamal H SHALTOUT Soliman A HAROUN Mohamed M EL-KHALAFY Botany and microbiology department Faculty of ScienceKafrelsheikh UniversityKafrelsheikh 33511Egypt Botany department Faculty of ScienceTanta UniversityTanta 31527Egypt

Savanna, semi-deserts, and hot deserts characterize the Saharo-Arabian region, which includes Morocco, Mauretania, Algeria, Tunisia, Libya, Egypt, Palestine, Kuwait, Saudi Arabia, Qatar, Bahrain, the United Arab Emirates, Oman, Yemen, southern Jordan, Syria, Iraq, Iran, Afghanistan, Pakistan, and northern India. Its neighboring regions, the Sudano-Zambezian region belonging to the Paleotropical Kingdom and the Mediterranean and Irano-Turanian regions included in the Holarctic Kingdom, share a large portion of their flora with the Saharo-Arabian region. Despite the widespread acknowledgment of the region's global importance for plant diversity, an up to date list of the Saharo-Arabian endemics is still unavailable. The available data are frequently insufficient or out of date at both the whole global and the national scales. Therefore, the present study aims at screening and verifying the Saharo-Arabian endemic plants and determining the phytogeographical distribution of these taxa in the Egyptian flora. Hence, a preliminary list of 429 Saharo-Arabian endemic plants in Egypt was compiled from the available literature. Indeed, by excluding the species that were recorded in any countries or regions outside the Saharo-Arabian region based on different literature, database reviews, and websites, the present study has reduced this number to 126 taxa belonging to 87 genera and 37 families. Regarding the national geographic distribution, South Sinai is the richest region with 83 endemic species compared with other eight phytogeographic regions in Egypt, followed by the Isthmic Desert(the middle of Sinai Peninsula, 53 taxa). Sahara regional subzone(SS1) distributes all the 126 endemic species, Arabian regional subzone(SS2) owns 79 taxa, and Nubo-Sindian subzone(SS3) distributes only 14 endemics. Seven groups were recognized at the fourth level of classification as a result of the application of the two-way indicator species analysis(TWINSPAN) to the Saharo-Arabian endemic sp

关键词： endemism phytogeographical regions Saharo-Arabian floristic region Egyptian flora plant diversity two-way indicator species analysis(TWINSPAN)

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Lithium-Metal Free Sulfur Battery Based on Waste Biomass Anode and Nano-Sized Li2S Cathode

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Energy & Environmental Materials 2024年第2期7卷 43-51页

作者： Pejman Salimi Eleonora Venezia Somayeh Taghaνi Sebastiano Tieuli Lorenzo Carbone Mirko Prato Michela Signoretto Jianfeng Qiu Remo Proietti Zaccaria Istituto Italiano di Tecnologia department of Chemistry and Industrial Chemistry University of Genova CATMAT Lab Department of Molecular Sciences and Nanosystems Ca’ Foscari University Venice and INSTM Consortium department of Physics Shaoxing University

The realization of a stable lithium-metal free（LiMF） sulfur battery based on amorphous carbon anode and lithium sulfide（Li2S） cathode is here *** particular,a biomass waste originating full-cell combining a carbonized brewer's spent grain（CBSG） biochar anode with a Li2S-graphene composite cathode（Li2S70Gr30） is *** design is particularly attractive for applying a cost-effective,high performance,environment friendly,and safe anode material,as an alternative to standard graphite and metallic lithium in emerging battery *** anodic and cathodic materials are characterized in terms of structure,morphology and composition through Xray diffraction,scanning and transmission electron microscopy,X-ray photoelectron and Raman ***,an electrochemical characterization comprising galvanostatic cycling,rate capability and cyclic voltammetry tests were carried out both in half-cell and full-cell *** systematic investigation reveals that unlike graphite,the biochar electrode displays good compatibility with the electrolyte typically employed in sulfur *** CBSG/Li2S70Gr30 full-cell demonstrates an initial charge and discharge capacities of 726 and 537 mAh g-1,respectively,at 0.05C with a coulombic efficiency of 74%.Moreover,it discloses a reversible capacity of 330 mAh g-1（0.1 C） after over 300 *** on these achievements,the CBSG/Li2S70Gr30 battery system can be considered as a promising energy storage solution for electric vehicles（EVs）,especially when taking into account its easy scalability to an industrial level.

关键词： biochars ether-based electrolytes lithium sulfide lithium-metal free batteries superior cycling stability

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Neutrophil peptide 1 accelerates the clearance of degenerative axons during Wallerian degeneration by activating macrophages after peripheral nerve crush injury

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Neural Regeneration Research 2024年第8期19卷 1822-1827页

作者： Yuhui Kou Yusong Yuan Qicheng Li Wenyong Xie Hailin Xu Na Han department of Trauma and Orthopedics Peking University People’s HospitalBeijingChina National Center for Trauma Medicine BeijingChina Key Laboratory of Trauma and Neural Regeneration(Peking University) Ministry of EducationBeijingChina department of Orthopedics China-Japan Friendship HospitalBeijingChina department of Central Laboratory and Institute of Clinical molecular biology Peking University People’s HospitalBeijingChina

Macrophages play an important role in peripheral nerve regeneration,but the specific mechanism of regeneration is still *** preliminary findings indicated that neutrophil peptide 1 is an innate immune peptide closely involved in peripheral nerve ***,the mechanism by which neutrophil peptide 1 enhances nerve regeneration remains *** study was designed to investigate the relationship between neutrophil peptide 1 and macrophages in vivo and in vitro in peripheral nerve crush *** functions of RAW 264.7 cells we re elucidated by Cell Counting Kit-8 assay,flow cytometry,migration assays,phagocytosis assays,immunohistochemistry and enzyme-linked immunosorbent *** debris phagocytosis was observed using the CUBIC(Clear,Unobstructed Brain/Body Imaging Cocktails and Computational analysis)optical clearing technique during Wallerian *** inflammatory factor expression in different polarization states was detected using a protein *** results showed that neutrophil peptide 1 promoted the prolife ration,migration and phagocytosis of macrophages,and CD206 expression on the surfa ce of macrophages,indicating M2 *** axonal debris clearance rate during Wallerian degeneration was enhanced after neutrophil peptide 1 *** peptide 1 also downregulated inflammatory factors interleukin-1α,-6,-12,and tumor necrosis factor-αin invo and in ***,the results suggest that neutrophil peptide 1 activates macrophages and accelerates Wallerian degeneration,which may be one mechanism by which neutrophil peptide 1 enhances peripheral nerve regeneration.

关键词： axonal debris inflammatory factors macrophages neutrophil peptide 1 peripheral nerve injury peripheral nerve regeneration RAW 264.7 cells sciatic nerve Wallerian degeneration

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Enhanced Ethylene Production from Electrocatalytic Acetylene Semi-hydrogenation Over Porous Carbon-Supported Cu Nanoparticles

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Transactions of Tianjin University 2024年第4期30卷 297-304页

作者： Li Li Fanpeng Chen Bo-Hang Zhao Yifu Yu Institute of molecular Plus Department of ChemistrySchool of ScienceTianjin UniversityTianjin 300072China

Electrocatalytic semi-hydrogenation of acetylene(C_(2)H_(2))over copper nanoparticles(Cu NPs)offers a promising non-petroleum alternative for the green production of ethylene(C2H4).However,server hydrogen evolution reaction(HER)competition in this process prominently decreases C2H4 selectivity,thereby hindering its practical ***,a Cu-based composite catalyst,wherein porous carbon with nanoscale pores was used as a support,is constructed to gather the C_(2)H_(2) feedstocks for suppressing the undesirable *** a result,the as-prepared catalyst exhibited C_(2)H_(2) conversion of 27.1%and C_(2)H_(4) selectivity of 88.4%at a C2H4 partial current density of 0.25 A/cm^(2) under optimal−1.0 V versus reversible hydrogen electrode(RHE)under the simulated coal-derived C_(2)H_(2) atmosphere,significantly outperforming the single Cu NPs *** addition,a series of in situ and ex situ experimental results show that not only the porous nature of the carbon support but also the stabilized Cu^(0)–Cu^(+) dual active sites through the strong metal–support interactions enhance the adsorption capacity of C_(2)H_(2),leading to high C_(2)H_(2) partial pressure,restraining the HER and thus improving the C2H4 selectivity.

关键词： Electrocatalysis Cu-based catalyst Hydrogenation Ethylene Selectivity

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Brønsted-acid sites induced photocatalytic cracking of low-polarity polyethylene plastics

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Journal of Energy Chemistry 2024年第9期96卷 509-515页

作者： Qianyou Wen Quan Zhang Zhengzheng Liu Huining Wang Shuya Hao Fan Zhang Lijuan Zhang Qing Han Gengfeng Zheng Laboratory of Advanced Materials Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative MaterialsFudan UniversityShanghai 200438China

Polyolefins such as polyethylene(PE)are one of the largest-scale synthetic plastics and play a key role in modern ***,polyethylene is extremely inert to chemical recycling owing to its lack of chemical functionality and low polarity,making it one of the most challenging environmental hazards ***,we developed a phosphorylated CeO_(2)catalyst by an organophosphate precursor and featured efficient photocatalysis of low-density polyethylene(LDPE)without the acid or alkaline *** to pristine CeO_(2),the surface phosphorylation allows to introduce Brønsted acid sites,which facilitate to form carbonium ions on LDPE via *** addition,the suitable band structure of the phosphorylated CeO_(2)catalyst enables efficient photoabsorption and generates reactive oxygen species,leading to the C–C bond cleavage of *** a result,the phosphorylated CeO_(2)catalyst exhibited an outstanding carbon conversion rate of>94%after 48 h of photocatalysis under 50 mW/cm^(2)of simulated sunlight,with a high CO_(2)product selectivity of>99%.Furthermore,the PE microparticles with sizes larger than 10μm released from LDPE plastic wrap were directly and completely degraded by photocatalysis within 12 h,suggesting an attractive and environmentally benign strategy of utilizing solar energy-based photocatalysis for reducing potential hazards of LDPE plastic trashes.

关键词： Photocatalytic cracking Polyethylene Surface phosphorylation Bronsted-acid site Carbon conversion

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A rare case of cardiac and ophthalmic manifestations of meningococcal septicemia

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World Journal of Emergency Medicine 2024年第4期15卷 328-330页

作者： Svetlana Rachina Anastasia Shchendrygina Heshan Radeesha de Silva Svetlana Tarasenko Nadezhda Mukhina Irina Komarova Ludmila Fedina Elena Burmistrova Elvira Martens Sergey Sidorenko Vladimir Gostev Dmitry Polev Alina Saitova Lyudmila Kraeva Nikita Goncharov Irina Zvetkova department of Hospital Therapy I M Sechenov First Moscow State Medical UniversityMoscow 119048Russia Outpatient Clinic#64 Moscow 119048Russia department of Cardiology City Clinical Hospital n.a.S.S.YudinMoscow 119048Russia department of Medical microbiology and molecular Epidemiology Pediatric Research and Clinical Center for InfectiousDiseasesSaint Petersburg 197022Russia department of Medical microbiology North-Western State Medical University Named After I.I.MechnikovSaintPetersburg 191015Russia department of Epidemiology Saint-Petersburg Pasteur InstituteSaint Petersburg 197101Russia

Acute pericarditis is usually a self-limiting disorder that commonly occurs due to viral etiology or unexplained *** pericarditis(MP)is a remarkably uncommon clinical entity that manifests as a complication during the acute or convalescent phase of meningococcal ***,its occurrence within the context of meningococcal septicemia has also been *** report a rare case of a previously healthy male patient who developed both acute pericarditis and uveitis as a presentation of meningococcal septicemia,with no characteristic skin rashes or meningeal signs.

关键词： acute Acute rare

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Production of Functional Materials Derived from Regenerated Silk Fibroin by Utilizing 3D Printing and Biomimetic Enzyme-induced Mineralization

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Chinese Journal of Polymer Science 2024年第3期42卷 299-310,I0005页

作者： Ni Chen Fei-Yu Luo Gong-Wen Yang Jin-Rong Yao Xin Chen Zheng-Zhong Shao State Key Laboratory of molecular Engineering of Polymers Laboratory of Advanced Materials and Department of Macromolecular ScienceFudan UniversityShanghai 200433China

Critical-sized bone defects, commonly encountered in clinical orthopedic surgery, present a significant challenge. One of the promising solutions is to prepare synthetic bone substitute materials with precise structural control, mechanical compatibility, and enhanced osteogenic induction performance, nevertheless the successful preparation of such materials remains difficult. In this study, a two-step technique,integrating an extrusion-based printing process with biomimetic mineralization induced by alkaline phosphatase(ALP), was developed. Initially,a pre-cured hydrogel of regenerated silk fibroin(RSF) with a small quantity of hydroxypropyl cellulose(HPC) and ALP was prepared through heating the mixed aqueous solution. This pre-cured hydrogel demonstrated thixotropic property and could be directly extruded into predetermined structures through a 3D-printer. Subsequently, the 3D-printed RSF-based materials with ALP underwent biomimetic in situ mineralization in calcium glycerophosphate(Ca-GP) mineralizing solution, utilizing the polymer chains of RSF as templates and ALP as a trigger for cleaving phosphate bonds of Ca-GP. The resulting 3D-printed RSF-mineral composites including hydrogel and sponge possessed adjustable compression modulus of megapascal grade and variable hydroxyapatite content, which could be controlled by manipulating the duration of the mineralization ***, these 3D-printed RSF-mineral composites demonstrated non-cytotoxicity towards rat bone marrow mesenchymal stem cells. Therefore, they may hold great potential for applications involving the replacement of tissues characterized by osteoinductivity and intricate structures.

关键词： Silk protein Alkaline phosphatase Extrusion-based printing Biomineralization

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Identification and functional characterization of fish IL‑17 receptors suggest important roles in the response to nodavirus infection

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Marine Life Science & Technology 2024年第2期6卷 252-265页

作者： Carmen González‑Fernández Miguel A.García‑Álvarez Alberto Cuesta department of Cell biology and Histology Faculty of BiologyUniversity of Murcia30100 MurciaSpain Laboratoire d’écotoxicologie Centre de Lyon-VilleurbanneINRAEUR RiverLy69625 VilleurbanneFrance

Th17 is a lymphocyte T helper(Th)subpopulation relevant in the control and regulation of the immune response characterized by the production of interleukin(IL)-*** crucial cytokine family acts through their binding to the IL-17 receptors(IL-17R),having up to six *** the biology of fish Th17 is well-recognized,the molecular and functional characterization of IL-17 and IL-17R has been ***,our aim was to identify and characterize the IL-17R repertory and regulation in the two main Mediterranean cultured fish species,the gilthead seabream(Sparus aurata)and the European sea bass(Dicentrarchus labrax).Our in silico results showed the clear identification of six members in each fish species,from IL-17RA to IL-17RE-like,with well-conserved gene structure and protein domains with their human *** of them showed wide and constitutive transcription in naïve tissues but with highest levels in mucosal tissues,namely skin,gill or *** leucocytes,T mitogens showed the strongest up-regulation in most of the il17 receptors though il17ra resulted in inhibition by most ***,in vivo nodavirus infection resulted in alterations on the transcription of il17 *** nodavirus infection led to some increments in the il17ra,il17rb,il17rc and il17rd transcripts in the susceptible European sea bass,many down-regulations were observed in the resistant gilthead *** data identify the presence and conservation of six coding IL-17R in gilthead seabream and European sea bass as well as their differential regulation in vitro and upon nodavirus infection.

关键词： Th17 cells IL-17 receptors Immunity Teleost fish Nodavirus(NNV) Aquaculture

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Ultrafast molecular Movies:Probing Chemical Dynamics with Femtosecond Electron and X-Ray Diffraction

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CCS Chemistry 2024年第5期6卷 1092-1109页

作者： Qianci Wang Longteng Yun Jie Yang Center of Basic molecular Science Department of ChemistryTsinghua UniversityBeijing 100084

Understanding the process of chemical reactions has always been a relentless pursuit for *** development of femtosecond pump-probe techniques since the 1980s has revolutionized the field of chemical dynamics,enabling the capture of timeresolved snapshots of reactions on the femtosecond *** from the 2010s,breakthroughs in femtosecond electron and X-ray sources has enabled ultrafast electron and X-ray diffraction techniques,which is able to directly reveal the temporal evolution of atomic geometries of molecules,allowing for the creation of molecular ***-phase molecular movies reveal intrinsic intramolecular processes,while liquid-phase molecular movies provide insights for complicated solvent-solute *** minireview focuses on the advances in studying gasphase and liquid-phase molecular dynamics(MD)using ultrafast electron and X-ray diffraction techniques on femtosecond and picosecond *** fast-developing experimental capability of the direct observation of molecular structural evolution during chemical reactions,on its natural femtosecond timescale and subangstrom length scale,offers tremendous potential for the field of chemical kinetics and MD.

关键词： molecular movie electron diffraction X-raydiffraction femtosecond gasphase liquidphase

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