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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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Characterization of Arroyo Verde Epithermal Deposit:Paragenesis,Mineral Geochemistry,Geochronology and Fluid Inclusions in Lower Chon Aike Volcanism,Argentina

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Journal of Earth Science 2024年第1期35卷 62-84页

作者： Cecilia Pavón Pivetta leonardo Benedini Paulo Marcos Ma.Agustina Cócola Mercedes Virginia Barros Daniel Gregori leonardo Strazzere Anderson Costa dos santos Mauro C.Geraldes Instituto Geologico del Sur(INGEOSUR) Universidad Nacional del Sur(UNS)-Consejo Nacional de Investigaciones Cientificas y Tecnicas(CONICET)Bahia Blanca 8000Argentina Dpto.de Geologia Universidad Nacional del Sur(UNS)Bahia Blanca 8000Argentina Universidad Nacional de Rio Negro Instituto de Investigacion en Paleobiologia y GeologiaGeneral Roca 8332Argentina Universidade do Estado do Rio de Janeiro Faculdade de GeologiaDepartamento de Mineralogia e Petrologia igneaRiodeJaneiro20559-900Brazil Geobiotec Departamento de GeocienciasUniversidade de AveiroAveiro 3800-002Portuga

Arroyo Verde epithermal deposit,in the North Patagonia region of Argentina,is located within the Lower Chon Aike volcanism and is developed between 192.6±2.5 Ma(mineralization host rock)and 189.5±2.6 Ma(overlying lava).Marifil volcanic complex is the host rock for these veins,veinlets and *** particular small deposit has developed low to intermediate sulphidation characteristics,with gangue mineral textures associated with several ore *** probe microanalysis determines electrum,silver minerals such as acanthite,and tetrahedrite,related Ag-Cu minerals like jalpaite,mckinstryite,stromeyerite,and base metals like chalcopyrite,sphalerite,galena and *** inclusions in quartz of two out of five events indicate that these Low Jurassic veins were formed due to subtle boiling and dilution mechanisms and by low-salinity(3.4 wt.%to 6.7 wt.%NaCl Eq)magmatic-hydrothermal fluid at 225 to 310℃.The fluid inclusion measurements that indicate boiling(Event 3)were plotted,and based on this data,we interpret that the Arroyo Verde deposit has been eroded between 550 and 700 *** particular character has not been previously recorded for other sectors of the eastern north Patagonian region.

关键词： epithermal deposit Ag minerals mineral geochemistry fluid inclusions Chon Aike geochronology

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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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Best practices for electrochemical characterization of supercapacitors

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Journal of Energy Chemistry 2023年第5期80卷 265-283,I0007页

作者： João Pedro Aguiar dos santos Fernando Cesar Rufino Joǎo IYutaka Ota Rodolfo CFernandes Rafael Vicentini Cesar JBPagan leonardo Morais Da Silva Hudson Zanin Brazilian Renewable Energies Center for Innovation on New EnergiesSchool of Electrical and Computer EngineeringUniversity of CampinasSP 13083-852Brazil School of Electrical and Computer Engineering University of CampinasSP 13083-852Brazil Department of Chemistry Laboratory of Fundamental and Applied ElectrochemistryFederal University of Jequitinhonha e Mucuri's ValleyRodovia MGT 367km 5835000Alto da Jacuba39100-000 DiamantinaMGBrazil

We discuss here essential aspects of the experimental supercapacitors characterization by a series of well-known electrochemical *** are motivated by a considerable number of publications that misreport procedures and *** often conceal or neglect essential information about the electrochemical analytical apparatus used and its *** lack of such information may lead researchers,especially inexperienced ones,to misunderstand the procedures and ***,the misled electrochemical equipment configuration favors misinterpretation of data and low reproducibility *** paper aims to highlight these issues and clarify *** explain fundamental concepts of some electrochemical analytical methods,such as cyclic voltammetry,galvanostatic charge-discharge,single potential step chronoamperometry,and electrochemical impedance spectroscopy,focusing on the supercapacitor *** configurations of electrical parameters are presented and discussed to highlight the effects of incorrect setup and uncover misleading *** discuss how the electrochemical setup and data analyses matter in reliable data results for the supercapacitor.

关键词： Supercapacitor Electrochemical instrumentation Electrochemical methods Electrochemistry

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Electron-Domain Wall Interaction with a Ferromagnetic Spherical Domain Wall

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Journal of Modern Physics 2016年第13期7卷 1635-1643页

作者： leonardo dos santos Lima Departamento de Física e Matemática Centro Federal de Educa&ccedil&atildeo Tecnológica de Minas Gerais Belo Horizonte Brazil

The interaction between an electron with a three-dimensional domain wall was investigated using the Born’s expansion of the S scattering matrix. We obtain an influence of the scattering of the electron with the ferromagnetic domain wall in the spin wave function of the electron with the aim to generate the knowledge about the state of the electron spin after the scattering. It relates to the recent problem of generation of the spin polarized electric current. We also obtain the contribution of the electron-wall domain interaction on the electric conductivity , through the wall domain, where we have obtained a peak of resonance in the conductivity for one value of .

关键词： Electron Scattering Domain-Wall Ferromagnet

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Nonlinear optical characterization of single β-barium-borate nanocrystals using second-harmonic confocal microscopy

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Chinese Optics Letters 2018年第4期16卷 81-85页

作者： Rodrigo G.dos santos Lauro J.Q.Maia Cid B.de Araújo leonardo de S.Menezes Departamento de Fisica Universidade Federal de PernambucoRecife-PE 50670-901Brazil Instituto de Fisica Universidade Federal de CoiasCoiania-CO 74001-970Brazil

The confocal microscopy technique was applied for nonlinear optical characterization of single β-barium-borate（β-BBO） nanocrystals. The experimental setup allows measurements of the laser polarization-selective secondharmonic（SH） generation, and the results can be used to determine the nanocrystals＇ c-axis orientation, as well as to obtain information about their second-order susceptibility χ^（2）. The dependence of the SH signal on the laser polarization allowed the discrimination of individual particles from aggregates. The data were fitted using a model that takes into account the BBO properties and the experimental setup characteristics considering（i） the electrostatic approximation,（ii） the effects of the microscope objective used to focus the light on the sample in an epi-geometry configuration, and（iii） the symmetry of χ^（2） for the β-BBO nanocrystals. A signal at the third-harmonic frequency was also detected, but it was too weak to be studied in detail.

关键词： SH BBO HR barium-borate nanocrystals using second-harmonic confocal microscopy Nonlinear optical characterization of single

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Competitive Aspects in the Metropolitan Region of Recife Bidding Terms for the Delegation of Its Urban Bus System

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Journal of Traffic and Transportation Engineering 2014年第2期2卷 72-84页

作者： Fernando Oliveira Rolim Enilson Medeiros dos santos leonardo Herszon Meira Procurement A udit Division Pernambuco State Court of Accounts Reeife 52. 060-450 Brazil Civil Engineering Department Rio Grande do Norte Federal University Natal 59.015-120 Brazil Civil Engineering Department Pernambuco Federal University Recife 52.070-000 Brazil

This paper discusses aspects related to competitiveness in the ITB (invitation to bid) of the public tender for the concession of the urban bus public transport services in the RMR (Metropolitan Region of Recife) in the Brazilian northeastern region. The bid was made public through a consortium formed by the two major cities of the RMR—-Recife and Olinda, and the government of the State of Pernambuco. Throughout the paper, the basic features of the bidding terms are presented and some aspects of these characteristics that undermine competitiveness are pointed out and submitted to criticisms. Aspects such as the small number of lots, the lack of diversification of lot sizes and the possibility of forming consortia with unlimited number of participants were targeted. In order to prove the criticisms stated, a simulation of an arrangement amongst incumbents is presented, based on the rules of the tender, in which the allocation of incumbents ex post bidding does not differ from the ex ante scenario. Thus, the main objective of this article is to assess whether good practices that foster competition were followed by the ITB and the main conclusion is that competitiveness was put in jeopardy.

关键词：交通工程运输工程合理运输综合运输

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Expression of Cyclooxygenase-2 and Ki-67 in Actinic Keratosis and Cutaneous Squamous Cell Carcinoma in Dogs

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Open Journal of Veterinary Medicine 2012年第2期2卷 41-47页

作者： Sabrina dos santos Costa Poggiani Mário Roberto Hatayde Renée Laufer-amorim Juliana Werner Department of Veterinary Clinic School of Veterinary Medicine and Animal Science Sao Paulo State University Botucatu Brazil Department of Veterinary Medicine and Surgery School of Veterinary Medicine and Animal Science Sao Paulo State University Jaboticabal Brazil Department of Veterinary Medicine Pioneer Union of Social Integration Brasilia Brazil Werner & Werner Laboratory Curitiba Brazil

Actinic keratosis is a common disease in humans, which also affects dogs. Lesions occur in chronically sun exposed areas, such as flank, ventral and lateral abdomen. It has been reported that actinic keratosis is a pre-neoplastic disease which may evolve into squamous cell carcinoma (SCC), which is one of the most frequent malignant neoplasm in dogs. The aim of this research was to investigate the relationship between COX-2 and cell proliferation on the outcome of dogs with actinic keratosis and cutaneous squamous cell carcinoma. This study included 10 skin sections of actinic keratosis (G1) and 10 cutaneous SCC (G2). Data including age, breed, gender and histopathological findings were documented. Paraffin-embedded tissues were retrieved for COX-2 and Ki-67 staining. American Pit Bull Terrier dogs were the most affected ones in both G1 and G2, the mean age was 4.3 (±0.8) years and 5.6 (±1.7) years, respectively. Mean score of COX-2 immunostaining in G1 and G2 was 8.16 (±3.51) and 8.56 (±1.03), respectively. Mean percentage of immunopositive cells for Ki-67 in G1 and G2 was 15.77 (±8.81) and 17.71 (±12.21), respectively. There was no association between COX-2 expression and Ki-67, recurrence, survival and metastasis rate (p > 0.05). These findings highlight the role of COX-2 and Ki-67 in carcinogenesis, but do not confirm the relationship between COX-2 expression and increased cell proliferation in dogs. COX-2 may play a role in carcinogenesis, but this pathway is not responsible for cellular proliferation in actinic keratosis and cutaneous SCC in dogs. Both markers were not useful tools to differentiate the outcome of affected dogs.

关键词： Skin Cancer Dog

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Canine Cutaneous Mast Cell Tumor: Biologic Behavior and Its correlation with Prognostic Indicators

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Open Journal of Veterinary Medicine 2012年第4期2卷 255-261页

作者： Sabrina dos santos Costa Poggiani Erika Maria Terra Rafael Torres Neto Mirela Tinucci Costa Renée Laufer amorim Department of Veterinary Clinics Veterinary Medicine and Animal Science School Universidade Estadual Paulista Júlio de Mesquita Filho Botucatu Brazil Department of Veterinary Medicine Pioneer Union of Social Integration Brasilia Brazil

Cutaneous mast cell tumor (MCT) shows a variable biological behavior in dogs and may present either as solitary masse that can be treated and cured with surgical removal or as a systemic metastatic and fatal disease. Histological grade, KIT pattern and proliferative index are typically prognostic factors in MCTs. In the present study, we have investigated correlation between clinical data (breed, age, gender, tumour location, tumor size, time before surgery, number of tumours, occurrence of metastasis and recurrence), cellular proliferation (Ki-67, mitotic index), intratumoural microvessel density (IMVD) and apoptotic index with the histological grade and KIT pattern. 28 tumors, from 20 dogs with cutaneous MCT were evaluated. There was association between histological grade, IMVD, tumor ulceration and number of tumors. A significant increase of Ki-67 expression and mitotic index was observed in MCTs with cytoplasmic KIT staining pattern. Patnaik histological grade system was related to mitotic index. Histological grade in canine cutaneous MCT should not be assessed as the only prognostic factor, but associated with KIT pattern, IMDV, cellular proliferation, presence of tumour ulceration, number of tumours, recurrences and metastases.

关键词： Dog Mast Cell Tumor Prognosis Biologic Behavior

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Animal modeling in bone research—Should we follow the White Rabbit?

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Animal Models and Experimental Medicine 2019年第3期2卷 162-168页

作者： Aline Schafrum Macedo Caroline Cezaretti Feitosa Fernando Yoiti Kitamura Kawamoto Paulo Vinicius Tertuliano Marinho Isis dos santos Dal‐Bo Bianca Fiuza Monteiro leonardo Prado Thales Bregadioli Gabriel Antonio Covino Diamante Cassio Ricardo Auada Ferrigno Department of Veterinary Surgery School of Veterinary Medicine and Animal SciencesUniversity of Sao PauloUSPSao PauloSPBrazil Department of Veterinary Surgery School of Agricultural and Veterinarian SciencesSao Paulo State UniversityUNESPJaboticabalSPBrazil Department of Veterinary Surgery Federal Institute of EducationScienceand Technology of Southern Minas GeraisIFSULDEMINASMuzambinhoMGBrazil

Animal models are live subjects applied to translational *** provide insights into human diseases and enhance biomedical *** development has favored the pace of human social development over ***'s society is more aware of animal welfare than past *** general public has marked objections to animal research and many species are falling into *** search for an ideal methodology to replace animal use is on,but animal modeling still holds great importance to human *** research,in particular,has unmet requirements that in vitro technologies cannot fully *** novel models remains necessary and rabbits are gaining in popularity as potential bone *** aim here is to provide a broad overview of animal modeling and its ethical implications,followed by a narrower focus on bone research and the role rabbits are playing in the current scenario.

关键词： animal experimentation bone density Lagomorpha translational medical research

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