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Design of N-11-Azaartemisinins Potentially Active against Plasmodium falciparum by Combined Molecular Electrostatic Potential, Ligand-Receptor Interaction and Models Built with Supervised Machine Learning Methods

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Journal of Biophysical Chemistry 2023年第1期14卷 1-29页

作者： Jeferson Stiver Oliveira de Castro josé ciríaco pinheiro Sílvia Simone dos Santos de Morais Heriberto Rodrigues Bitencourt Antonio Florêncio de Figueiredo Marcos Antonio Barros dos Santos Fábio dos Santos Gil Ana Cecília Barbosa pinheiro Instituto de Educação Ciência e Tecnologia do Pará Castanhal PA Brasil Laboratório de Química Teórica e Computacional Universidade Federal do Pará Belém PA Brasil Instituto Amazônia dos Saberes São Luís MA Brasil Universidade do Estado do Amapá Macapá AP Brasil Laboratório de Síntese Universidade Federal do Pará Belém PA Brasil Universidade do Estado do Pará Belém PA Brasil Fundação Santa Casa de Misericórdia do Pará Belém PA Brasil

N-11-azaartemisinins potentially active against Plasmodium falciparum are designed by combining molecular electrostatic potential (MEP), ligand-receptor interaction, and models built with supervised machine learning methods (PCA, HCA, KNN, SIMCA, and SDA). The optimization of molecular structures was performed using the B3LYP/6-31G* approach. MEP maps and ligand-receptor interactions were used to investigate key structural features required for biological activities and likely interactions between N-11-azaartemisinins and heme, respectively. The supervised machine learning methods allowed the separation of the investigated compounds into two classes: cha and cla, with the properties εLUMO+1 (one level above lowest unoccupied molecular orbital energy), d(C6-C5) (distance between C6 and C5 atoms in ligands), and TSA (total surface area) responsible for the classification. The insights extracted from the investigation developed and the chemical intuition enabled the design of sixteen new N-11-azaartemisinins (prediction set), moreover, models built with supervised machine learning methods were applied to this prediction set. The result of this application showed twelve new promising N-11-azaartemisinins for synthesis and biological evaluation.

关键词： Antimalarial Design MEP Ligand-Receptor Interaction Supervised Machine Learning Methods Models Built with Supervised Machine Learning Methods

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Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models

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Computational Chemistry 2023年第1期11卷 1-23页

作者： josué de Jesus Oliveira Araújo Ricardo Morais de Miranda Jeferson Stiver Oliveira de Castro Antonio Florêncio de Figueiredo Ana Cecília Barbosa pinheiro Sílvia Simone dos Santos Morais Marcos Antonio Barros dos Santos Andréia de Lourdes Ribeiro pinheiro Andréia de Lourdes Ribeiro pinheiro Fábio dos Santos Gil Heriberto Rodrigues Bitencourt Gustavo Nery Ramos Alves josé ciríaco pinheiro Laboratório de Química Teórica e Computacional Universidade Federal do Pará Belém PA Brasil Instituto Federal de Educaç ã o Ciência e Tecnologia do Pará Belém PA Brasil Universidade do Estado do Amapá Macapá AP Brasil Fundaç ã o Santa Casa de Misericórdia do Pará Belém PA Brasil Universidade do Estado do Pará Barcarena PA Brasil Departamento de Biologia Universidade do Estado do Maranh&atilde o S&atilde o Luís MA Brasil Laboratório de Síntese Organica Universidade Federal do Pará Belém PA Brasil

Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.

关键词： Artemisinins Antimalarial Potential Molecular Electrostatic Potential Ligand-Heme Interaction Multivariate Models

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Competition among rare earth elements on sorption onto six seaweeds

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Journal of Rare Earths 2021年第6期39卷 734-741,I0005页

作者： Joāo Pinto Marcelo Costa Bruno Henriques joséSoares Mariana Dias Thainara Viana Nicole Ferreira Carlos Vale josépinheiro-Torres Eduarda Pereira Department of Chemistry University of Aveiro3810-193 AveiroPortugal CESAM Department of ChemistryUniversity of Aveiro3810-193 AveiroPortugal LAQV-REQUIMTE Department of Chemistry&Central Laboratory of AnalysisUniversity of Aveiro3810-193 AveiroPortugal CIIMAR一Interdisciplinary Centre of Marine and Environmental Research MatosinhosPortugal N9VE-Nature Ocean and ValueLdaPortoPortugal Central Laboratory of Analysis University of Aveiro3810-193 AveiroPortugal

Sorption has been proposed as a promising approach towards a sustainable water decontamination and recently to the recycling of rare earth elements(REE).Although living seaweed have been shown to be capable of removing REE from contaminated solutions,no studies have yet compared the effects of REE competition on sorption onto different groups of *** effects were analysed in the present study by exposing six living seaweeds(Ulva lactuca,Ulva intestinalis,Fucus spiralis,Fucus vesiculosus,Gracilaria *** Osmundea pinnatifida)(3 g/L,fresh weight) to mono-element and multi-element solutions of Y,La,Ce,Pr,Nd,Eu,Gd,Tb and Dy(1 μmol/L).Results show a preference towards light REE in mono-element solutions,which is reduced when in competition with other *** competitive effect is less pronounced in heavy REE indicating that these are still able to bind to the macroalgae despite the presence of competing *** to water content(%),seaweed specific surface area(cm^(2)/g) shows to be an important factor in the sorption of REE,since larger surface area is associated with higher removal and larger competitive effect.

关键词： Bioaccumulation Wastewater e-waste Recovery Removal Marine macroalgae

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Antibacterial activity and inhibition against Staphylococcus aureus NorA efflux pump by ferulic acid and its esterified derivatives

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Asian Pacific Journal of Tropical Biomedicine 2021年第9期11卷 405-413页

作者： Patrícia Gonçalves pinheiro Gilvandete Maria pinheiro Santiago Francisco Erivaldo Freitas da Silva Ana Carolina Justino de Araújo Cícera Rejane Tavares de Oliveira Priscilla Ramos Freitas Janaína Esmeraldo Rocha joséBezerra de Araújo Neto Maria Milene Costa da Silva Saulo Relison Tintino Irwin Rose Alencar de Menezes Henrique Douglas Melo Coutinho joséGalberto Martins da Costa Departamento de Química Biológica Programa de Pos-Graduação em Química BiológicaUniversidade Regional do Cariri–URCACrato–CEBrazil Programa de Pós-Graduação em Química Centro de CiênciasUniversidade Federal do Ceará–UFCFortaleza–CEBrazil

Objective:To evaluate the inhibitory activity of ferulic acid and four of its esterified derivatives(methyl,ethyl,propyl,and butyl)against resistance mechanisms in Staphylococcus aureus ***:Ferulic acid derivatives were obtained by esterification with methanol,ethanol,propanol,and butanol,and then characterized by hydrogen and carbon-13 nuclear magnetic resonance *** minimum inhibitory concentrations(MIC)of ferulic acid and its esterified derivatives,ethidium bromide,and norfloxacin were obtained using the microdilution test,while the efflux pump inhibition test was conducted by examining reduction in the MICs of norfloxacin and ethidium *** docking was also carried out using the Schrodinger Suite 2015 molecular modeling software.A three-dimensional model of NorA efflux pump was generated using *** best scoring model was used as a receptor for ligand-receptor ***:The methyl and butyl ester derivatives did not demonstrate significant antimicrobial ***,a significant synergic effect was evidenced when norfloxacin was combined with the ethyl and propyl esterified *** docking study demonstrated favorable energy of interaction between ferulate derivatives and NorA,and amino acid residues TYR57,TYR58,and LEU255 were present commonly in stabilizing all *** PCA analysis corroborated the docking hypothesis that the lipophilic character and hydrogen bond interactions were the most relevant characteristics involved with NorA *** pharmacokinetic parameters of ferulic acid derivatives showed good ADMET properties,demonstrating that they can be easily absorbed and have no effect or inhibit the cytochrome P450 enzyme complex,revealing their potential as drug ***:This study provides strong evidence that the molecular basis for this activity is potentially due to the NorA efflux pump.

关键词： Ferulic acid Esterified derivatives Efflux pump Staphylococcus aureus Resistance mechanisms

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Biofilm analyses and exoproduct release by clinical and environmental isolates of Burkholderia pseudomallei from Brazil

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Asian Pacific Journal of Tropical Medicine 2023年第7期16卷 321-328页

作者： Glaucia Morgana de Melo Guedes Crister joséOcadaque Alyne Soares Freitas Rodrigo Machado pinheiro Giovanna Barbosa Riello Silviane Praciano Bandeira Rossana de Aguiar Cordeiro Marcos Fábio Gadelha Rocha joséJúlio Costa Sidrim Débora de Souza Collares Maia Castelo-Branco Department of Pathology and Legal Medicine Postgraduate Program in Medical MicrobiologyGroup of Applied Medical MicrobiologyFederal University of CearáFortalezaCEBrazil Department of Clinical and Toxicological Analysis School of PharmacyFederal University of CearáFortalezaCEBrazil Department of Pathology and Legal Medicine Postgraduate Program in Medical MicrobiologyLaboratory of Emerging and Reemerging PathogensFederal University of CearáFortalezaCEBrazil School of Veterinary Medicine Postgraduate Program in Veterinary SciencesState University of CearáFortalezaCEBrazil

Objective:To characterize biofilm production by clinical(n=21)and environmental(n=11)isolates of Burkholderia pseudomallei and evaluate the production of proteases,hemolysins and ***:Initially,the 32 strains were evaluated for biofilm production in Müller-Hinton broth-1%glucose(MH-1%glucose)and BHI broth-1%glucose,using the crystal violet staining ***,growing(48 h)and mature(72 h)biofilms were evaluated by confocal ***,the production of proteases,hemolysins and siderophores by planktonic aggregates,growing biofilms and mature biofilms was ***:All isolates produced biofilms,but clinical isolates had significantly higher biomass in both MH-1%glucose(P<0.001)and BHI-glucose 1%(P=0.005).The structural analyses by confocal microscopy showed thick biofilms,composed of multiple layers of cells,homogeneously arranged,with mature biofilms of clinical isolates presenting higher biomass(P=0.019)and thickness of the entire area(P=0.029),and lower roughness coefficient(P=0.007)than those of environmental *** production by growing biofilms was significantly greater than that of planktonic(P<0.001)and mature biofilms(P<0.001).Hemolysin release by planktonic aggregates was higher than that of biofilms(P<0.001).Regarding siderophores,mature biofilms presented higher production than growing biofilms(P<0.001)and planktonic aggregates(P<0.001).Conclusions:Clinical isolates have higher production of biofilms than their environmental counterparts;protease and siderophores seem important for growth and maintenance of Burkholderia pseudomallei biofilms.

关键词： Mangosteen Burkholderia pseudomallei Biofilms Proteases Hemolysins Siderophores

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Quantitative analysis of trigonelline in some Annona species by proton NMR spectroscopy

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Natural Products and Bioprospecting 2013年第4期3卷 158-160页

作者： Alan Rodrigues Teixeira MACHADO Gisele Avelar LAGE Felipe da Silva MEDEIROS josé Dias de Souza FILHO Lúcia pinheiro Santos PIMENTA Departamento de Química ICExUniversidade Federal de Minas GeraisBelo HorizonteMinas Gerais31270-901Brasil

A quantitative ^(1)H NMR method(qHNMR)was used to measure the trigonelline content in the leaves of six species of the Annona *** methodology employed compared the intensities of the signals at δ9.14(H-2)andδ0.00,the internal standard TSP-d_(4).This measuring method was able to establish the concentration of trigonelline in the range from 0.67 to 10.04 mg·g^(-1) depending on the investigated extract.

关键词： trigonelline Annona quantitative^(1)H NMR

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Current knowledge on esophageal atresia

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World Journal of Gastroenterology 2012年第28期18卷 3662-3672页

作者： Paulo Fernando Martins pinheiro Ana Cristina Simoes e Silva Regina Maria Pereira Department of Pediatric Surgery Odilon Behrens HospitalAvenida JoséBonifácioSão CristovãoBelo Horizonte31210-690 Minas GeraisBrazil Department of Pediatrics Faculty of MedicineFederal University of Minas GeraisBelo Horizonte30130-100 Minas GeraisBrazil

Esophageal atresia (EA) with or without tracheoesophageal fistula (TEF) is the most common congenital anomaly of the esophagus. The improvement of survival observed over the previous two decades is multifactorial and largely attributable to advances in neonatal intensive care, neonatal anesthesia, ventilatory and nutritional support, antibiotics, early surgical intervention, surgical materials and techniques. Indeed, mortality is currently limited to those cases with coexisting severe life-threatening anomalies. The diagnosis of EA is most commonly made during the first 24 h of life but may occur either antenatally or may be delayed. The primary surgical correction for EA and TEF is the best option in the absence of severe malformations. There is no ideal replacement for the esophagus and the optimal surgical treatment for patients with long-gap EA is still contro-versial. The primary complications during the postoperative period are leak and stenosis of the anastomosis, gastro-esophageal reflux, esophageal dysmotility, fistula recurrence, respiratory disorders and deformities of the thoracic wall. Data regarding long-term outcomes and follow-ups are limited for patients following EA/TEF repair. The determination of the risk factors for the complicated evolution following EA/TEF repair may positively impact long-term prognoses. Much remains to be studied regarding this condition. This manuscript provides a literature review of the current knowledge regarding EA.

关键词： Esophageal atresia Tracheoesophageal fistula Esophageal stenosis Long-gap Gastro-esophageal reflux

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Maternal low protein diet induces persistent expression changes in metabolic genes in male rats

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World Journal of Diabetes 2020年第5期11卷 182-192页

作者： Allan de Oliveira Lira joséLuiz de Brito Alves Mariana pinheiro Fernandes Diogo Vasconcelos David Filipe Santana João Henrique da Costa-Silva Béatrice Morio Carol Góis Leandro Luciano Pirola Department of Nutrition Federal University of PernambucoVitoria de Santo AntãoPernambuco 55608680Brazil Department of Nutrition Federal University of ParaíbaJoao Pessoa 74556060Brazil Henrique da Costa-Silva Luciano PirolaDepartment of Physical Education and Sport SciencesFederal University of PernambucoVitoria de Santo AntãoPernambuco 55608680Brazil Carmen(Cardiology Metabolism and Nutrition)LaboratoryINSERM U1060Lyon-1 UniversitySouth Lyon Medical FacultyPierre Benite 69310France

BACKGROUND Perinatal exposure to a poor nutritional environment predisposes the progeny to the development of metabolic disease at the adult age,both in experimental models and *** adaptive responses to maternal protein restriction have been reported in metabolic ***,the expression of glucose/fatty acid metabolism-related genes in adipose tissue and liver needs to be *** To evaluate the metabolic impact of perinatal malnutrition,we determined malnutrition-associated gene expression alterations in liver and adipose *** In the present study,we evaluated the alterations in gene expression of glycolytic/Krebs cycle genes(Pyruvate dehydrogenase kinase 4 and citrate synthase),adipogenic and lipolytic genes and leptin in the adipose tissue of offspring rats at 30 d and 90 d of age exposed to maternal isocaloric low protein(LP)diet throughout gestation and *** also evaluated,in the livers of the same animals,the same set of genes as well as the gene expression of the transcription factors peroxisome proliferator-activated receptor gamma coactivator 1,forkhead box protein O1 and hepatocyte nuclear factor 4 and of gluconeogenic *** In the adipose tissue,we observed a transitory(i.e.,at 30 d)downregulation of pyruvate dehydrogenase kinase 4,citrate synthase and carnitine palmitoyl transferase 1b gene *** transcriptional changes did not persist in adult LP rats(90 d),but we observed a tendency towards a decreased gene expression of leptin(P=0.052).The liver featured some gene expression alterations comparable to the adipose tissue,such as pyruvate dehydrogenase kinase 4 downregulation at 30 d and displayed other tissue-specific changes,including citrate synthase and fatty acid synthase upregulation,but pyruvate kinase downregulation at 30 d in the LP group and carnitine palmitoyl transferase 1b downregulation at 90 *** gene alterations,together with previously described changes in gene expression in

关键词： Metabolic adaptation Phenotype plasticity Liver Adipose tissue Metabolism Maternal protein undernutrition Rats

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Relationship between Rainfall Instability and Agricultural Production in the Brazilian Semi-arid Region

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Journal of Agricultural Science and Technology(A) 2022年第1期12卷 1-9页

作者： joséde Jesus Sousa Lemos Natália de Oliveira Gurjão Maria Beatriz Cunha pinheiro Federal University of Ceará FortalezaCE 60455-760Brazil

The study evaluated the synergy between the indicators of rainfall,vegetation cover,land productivity in crop production,livestock production and the relationship between the value of aggregate agricultural production and the gross domestic product of municipalities in the semi-arid region of the State of Ceará,*** data sources are:CearáMeteorology and Water Resources Foundation(FUNCEME)and Brazilian Institute of Geography and Statistics(IBGE)for the years 1996,2006 and *** research used the methodology of factor analysis(FA),with decomposition into principal components,to construct the index of agricultural production preservation(IAPP).The results showed that 1996 had the best rainfall levels and the highest IAPP values compared to the other years *** of 2017 was the last one of a draught period that extended in Cearáfrom 2012 to *** that year the lowest values for IAPP were *** main conclusion is:there was the expected interaction between rainfall and agricultural preservation indicators applied in the semi-arid region of the state of Cearáin the years 1996,2006 and 2017.

关键词： Degradation natural resources desertification rainfed agriculture Brazilian semi-arid region

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A Review on General Nutritional Compounds and Pharmacological Properties of the Lentinula edodes Mushroom

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Food and Nutrition Sciences 2014年第12期5卷 1095-1105页

作者： Tiane Cristine Finimundy Aldo josé pinheiro Dillon Joao Antonio Pêgas Henriques Mariana Roesch Ely Laboratory of Genomics Proteomics and DNA RepairInstitute of BiotechnologyUniversity of Caxias do SulCaxias do SulBrazil Laboratory of Enzyme and Biomass Institute of BiotechnologyUniversity of Caxias do SulCaxias do SulBrazil

Lentinula edodes?is a macrofungus with great potential for therapeutic applications and serves as a model for investigating functional fungi properties and isolating pure compounds for pharmaceutical use. Mushrooms have a great nutritional value and present medicinal molecules including polysaccharides, terpenoids, sterols and lipids, that participate actively in several human disorders and modulate mechanisms involved in the immune system regulation. This review will focus on general nutritional compounds and pharmacological properties of L. edodes.

关键词： Lentinula edodes β-Glucans Therapeutic Applications Review

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