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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 am.rim.leonardo alves m.celi 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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Spatial analysis of Dengue through the reproduction numbers relating to socioeconomic features:Case studies on two Brazilian urban centers

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Infectious Disease modelling 2024年第1期9卷 142-157页

作者： Ana T.C.Silva Rejane C.Dorn Lívia R.Tomás leonardo B.L.santos Lacita m.Skalinski Suani T.R.Pinho Departamento de Física Universidade Estadual de Feira de SantanaAv.Transnordestinas/n.Novo HorizonteFeira de Santana44036-900BABrazil Instituto de Física Universidade Federal da BahiaRua Barão de Jeremoabo s/nCampus Universitário de OndinaSalvador40170-115BABrazil Centro Nacional de monitoramento e Alertas de Desastres Naturais(CEmADEN) Estrada Dr.Altino Bondensan500São Josédos Campos12247-016SPBrazil Universidade Estadual de Santa Cruz Campus Soane Nazaréde AndradeRodovia Jorge AmadoKm 16SalobrinhoIlhéus45662-900BABrazil Instituto de Saúde Coletiva Universidade Federal da BahiaR.Basílio da Gamas/n-CanelaSalvador40110-140BABrazil Instituto Nacional de Ciência e Tecnologia-Sistemas Complexos Virtual InstitutionBrazil

The study of the propagation of infectious diseases in urban centers finds a close connection with their population's social characteristics and *** work performs a spatial analysis of dengue cases in urban centers based on the basic reproduction numbers,R0,and incidence by planning areas(PAs),as well as their correlations with the Human Development Index(HDI)and the number of *** analyzed dengue epidemics in 2002 at two Brazilian urban centers,Belo Horizonte(BH)and Rio de Janeiro(RJ),using PAs as spatial *** results reveal heterogeneous spatial scenarios for both cities,with very weak correlations between R0 and both the number of trips and the HDI;in BH,the values of R0 show a less spatial heterogeneous pattern than in *** BH,there are moderate correlations between incidence and both the number of trips and the HDI;meanwhile,they weakly correlate for ***,the absence of strong correlations between the considered measures indicates that the transmission process should be treated considering the city as a whole.

关键词： Dengue mathematical mode lBasic reproduction number Urban mobility Urban indices

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Ion dynamics into different pore size distributions in supercapacitors under compression

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Journal of Energy Chemistry 2023年第5期80卷 110-119,I0004页

作者： João Pedro Aguiar dos santos Cesar J.B.Pagan Rafael Vicentini Reinaldo F.Teófilo Renato Beraldo leonardo m.Da Silva Hudson Zanin Brazilian Renewable Energies Center for Innovation on New EnergiesSchool of Electrical and Computer EngineeringUniversity of CampinasAv.Albert Einstein 40CampinasSP13083-852Brazil School of Electrical and Computer Engineering University of CampinasSP 13083-852Brazil multivariate Chemical Data Analysis Laboratory Department of ChemistryUniversidade Federal de Viçosa36570-900 ViçosaMGBrazil Department of Chemistry Laboratory of Fundamental and Applied ElectrochemistryFederal University of Jequitinhonha and Mucuri's ValleyRodovia MGT 367km 5835000 Alto da Jacuba39100-000DiamantinaMGBrazil

Compressing supercapacitor(SCs)electrode is essential for improving the energy storage characteristics and minimizing ions’distance travel,faradaic reactions,and overall ohmic *** comprising the ion dynamics in SC electrodes under compression are still ***,the ionic dynamics of five aqueous electrolytes in electrodes under compression were studied in this work for tracking electrochemical and structural changes under mechanical stress.A superionic state is formed when the electrode is compressed until the micropores match the dimensions with the electrolyte’s hydrated ion sizes,which increases the *** excessive compression is applied,the accessible pore regions decrease,and the capacitance ***,as the studied hydrated ions have different dimensions,the match between ion/pore sizes *** the LiOH and NaClO4electrolytes,increasing the pressure from 60 to 120 and 100 PSI raised the capacitance from 13.5 to 35.2 F g^(-1)and 30.9 to 39.0 F g^(-1),***,the KOH electrolyte with the lowest and LiCl with the biggest combination of hydrated ion size have their point of maximum capacitance(39.5 and 36.7F g^(-1))achieved at 140 and 80 PSI,*** LiCl and KCl electrolytes,overcompression causes a drop in capacitance higher than 23%.

关键词： mechanic compression Pore size distribution lon dynamics Activated carbon Supercapacitors

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Bond Strength of Brackets Bonded with Chemically and Light Activated materials after Thermal Cycling

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Advances in materials Physics and Chemistry 2015年第9期5卷 351-360页

作者： Rafael menezes-Silva leonardo amaral dos Reis Bhenya Otonni Tostes Dhelfeson Willyan Douglas de Oliveira maria Helena santos Department of Dentistry Endodontics and Dental Materials Bauru Dental School University of Sao Paulo—USP Bauru Brazil Department of Pathology Piracicaba Dental School University of Campinas—UNICAMP Piracicaba Brazil Department of Dentistry Federal University of Minas Gerais—UFMG Belo Horizonte Brazil Department of Dentistry Federal University of the “Vales do Jequitinhonha e Mucuri”—UFVJM Diamantina Brazil

The aim of this study was to evaluate the bond strength of orthodontic brackets bonded to tooth enamel with different polymer composites after simulated clinical aging, and analyze the enamel/ bond system fracture interface. 80 human premolars, were randomly divided into five groups (n = 16). G1: CO (Concise Ortodontica—3m ESPE), G2: SB (SuperBond—Ortho Source), G3: FmO (Fill magic Ortodontico—Vigodent), G4: TXT (Transbond XT—3m ESPE) and G5: TP (Transbond Plus Self Etching Primer + Transbond Plus Color Change—3m ESPE). In all groups, the metal orthodontic bracket was bonded to the tooth enamel surface. The specimens were submitted to 3000 thermal cycling baths for 30 s, at temperatures of 5°C, 37°C and 55°C (±1°C). Afterwards they were subjected to shear testing and the results were analyzed by the Student’s-t test (p G5 > G2 > G3. In all groups the majority of the fractures at the interface of the specimens were cohesive, except in G3, which presented the largest number of adhesive fractures. After clinical aging, the chemically activated material (CO) showed higher bond strength than the light activated types (FmO, TXT and TP). The self-etching adhesive system (TP) showed similar bond strength to that of conventional systems (FmO and TXT).

关键词： Dental Bonding Orthodontic Brackets Orthodontics

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State’s Technical Cartography and Social Cartography’s Participatory mapping: Contributions to a Contemporary Reflection on the Use of maps

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Journal of Geographic Information System 2020年第4期12卷 319-333页

作者： Christian Nunes Da Silva Vicka De Nazaré magalhães marinho Gracilene De Castro Ferreira Yasmin alves dos santos Roberto magno Reis Netto Aline Reis De Oliveira Araújo Rafael Dantas Dias Adolfo Da Costa Oliveira Neto Rodolpho Zahluth Bastos João marcio Palheta Da Silva leonardo De Sousa santos Federal University of Pará Belém Pará Brazil

The use of cartography in geographical approaches, notably in those focused on territorial discussions, is gaining more and more importance. However, the use of technical maps still prevails, which often act to hinder its use and appropriation by traditional communities. Based on this assumption, this article seeks to show that, in addition to technical cartography, there are other methodologies, which should also be used, in both elaboration and representation of territories, such as the participatory mapping. For that, some recommendations and suggestions are presented in this paper, aiming to subsidize the application and the collaboration of maps, through the mentioned methodology. These suggestions and contributions are the result of both theoretical debates and m>in locim> observations, in workshops held in traditional communities of Brazilian amazonia. From these discussions, it is concluded that the adoption of participatory mapping in the process of valuing and understanding the knowledge of traditional communities is of great value, in addition to serving as a subsidy for the claims of rights of both appropriation and possession of the territory.

关键词： Participatory mapping Social Cartography Territory Traditional Communities

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Reference genes for quantitative RT-PCR data in gastric tissues and cell lines

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World Journal of Gastroenterology 2013年第41期19卷 7121-7128页

作者： Fernanda Wisnieski Danielle Queiroz Calcagno mariana Ferreira Leal leonardo Caires dos santos Carolina de Oliveira Gigek Elizabeth Suchi Chen Thaís Brilhante Pontes Paulo Pimentel Assumpo mnica Barauna de Assumpo Smia Demachki Rommel Rodríguez Burbano marília de Arruda Cardoso Smith Disciplina de Genética Departamento de Morfologia e GenéticaUniversidade Federal de So PauloSo Paulo 04023900Brazil Departamento de Ortopedia e Traumatologia Universidade Federal de So PauloSo Paulo 04038031Brazil Núcleo de Pesquisa em Oncologia Hospital Joo de Barros BarretoUniversidade Federal do ParáBelém 60673000Brazil Laboratório de Citogenética Humana Instituto de Ciências BiológicasUniversidade Federal do ParáBelém 66075110Brazil

AIm:To evaluate the suitability of reference genes in gastric tissue samples and cell ***:The suitability of genes ACTB,B2m,GAPDH,RPL29,and 18S rRNA was assessed in21 matched pairs of neoplastic and adjacent nonneoplastic gastric tissues from patients with gastric adenocarcinoma,27 normal gastric tissues from patients without cancer,and 4 cell lines using reverse transcription quantitative real-time polymerase chain reaction(RT-qPCR).The ranking of the best single and combination of reference genes was determined by NormFinder,geNorm,BestKeeper,and *** addition,GenEx software was used to determine the optimal number of reference *** validate the results,the mRNA expression of a target gene,DNmT1,was quantified using the different reference gene combinations suggested by the various software packages for ***:ACTB was the best reference gene for all gastric tissues,cell lines and all gastric tissues plus cell ***+B2m or ACTB+B2m was the best combination of reference genes for all the gastric *** the other hand,ACTB+B2m was the best combination for all the cell lines tested and was also the best combination for analyses involving all the gastric tissues plus cell *** to the GenEx software,2 or 3 genes were the optimal number of references genes for all the gastric *** relative quantification of DNmT1 showed similar patterns when normalized by each combination of reference *** level of expression of DNmT1 in neoplastic,adjacent non-neoplastic and normal gastric tissues did not differ when these samples were normalized using GAPDH+B2m(P=0.32),ACTB+B2m(P=0.61),or GAPDH+B2m+ACTB(P=0.44).CONCLUSION:GAPDH+B2m or ACTB+B2m is the best combination of reference gene for all the gastric tissues,and ACTB+B2m is the best combination for the cell lines tested.

关键词： Gastric cancer Reference gene Normalization Gene expression Quantitative real-time polymerase chain reaction

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