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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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Implementation of a High-Risk Outpatient Clinic for Children with Complex Congenital Heart Disease in a Reference Service in Brazil

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Congenital Heart Disease 2023年第6期18卷 649-656页

作者： Gustavo Foronda Vanessa Ferreira Amorim de Melo Claudia Regina pinheiro de Castro Grau Ingrid Magatti Piva Glaucia Maria Penha Tavares ana Cristina Sayuri Tanaka Nana Miura Department of Pediatric Cardiology and Adult Congenital Heart Diseases Heart Institute of the University of São PauloSão PauloBrazil Foronda Clinic São PauloBrazil Institute of Orthopedics and Traumatology University of São PauloSão PauloBrazil Department of Echocardiography Heart Institute of the University of São PauloSão PauloBrazil

Background:Children with congenital heart disease(CHD),even after surgical approaches,and especially those who undergo staged procedures in theﬁrst months of life,remain vulnerable to readmissions and complications,requiring very close monitoring and differentiated intervention ***:Descriptive and exploratory study,of the experience report type,which presents the process of building the high-risk outpatient clinic for complex congenital heart diseases(AAR)at the Instituto do Coração(InCor).Results:Report of the path taken to structure the AAR,demonstrating the organization,interface with the multidisciplinary team,admission and discharge criteria,training,and patient proﬁ*** theseﬁve years of care,275 patients were treated,59.65%with biventricular interstage physiology,followed by univentricular interstage physiology(34.55%),residual defects after surgical procedures(3.63%),tumors with risk of mechanical obstruction(1.45%)and patients with an intrauterine approach(0.72%).The signiﬁcant number of critical patients who were successfully discharged from hospital(44.72%),the low mortality rate due to sudden deaths at home and the high adherence to follow-up cor-roborate the impact of this specialized ***:Despite the limitations of the study,this experi-ence report showed that with few resources,there is the possibility of organizing an AAR with differentiated care,with the objective of early detection and treatment of residual injuries,identiﬁcation of early interventions,edu-cation of parents for follow-up of their children,resulting in individualized treatment,promoting a better quality of life for this population.

关键词： Congenital heart defects ambulatory care heart defects

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Difficulties Faced by Physicians in the Diagnosis of Endometriosis in the Brazilian Public Health System

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Health 2023年第7期15卷 788-795页

作者： Carla Patrícia Alves barbosa Tayná Maria Dantas Carozo Calumby ana Paula Portela Andrade Júlia de Araújo Gomes Maria Renata Suyane Silva de Farias Maria Eduarda Dantas Donald Gabrielly pinheiro Marinho Antônia Iva Sampaio Bisneta Francisco Expedito Ramos Aguiar Sobrinho Elizabeth Bacha Centro Universitário Tiradentes (UNIT) Maceió Brasil Universidade de Pernambuco (UPE) Recife Brasil

Endometriosis is a clinical and recurrent condition characterized by the presence of functional endometrial tissue outside the uterine cavity and myometrium. It is estimated that 6% to 10% of women of reproductive age, 50% to 60% of adolescents and adults with pelvic pain, and up to 50% of women with infertility are pregnant from the condition. However, this proportion tends to be even greater due to the difficulty in diagnosing it: because it presents different symptoms, lack of information from health professionals, and a high-cost diagnostic test. Another aggravating factor is the average time from the onset of symptoms to the medical diagnosis, which even today ranges from five to ten years;this delay has consequences for disease progression, as it prevents early treatment, which is important for improving pain levels and physical and psychological well-being. Aware of these mishaps, it is therefore important to assess the difficulties faced by doctors in the diagnosis of endometriosis in the public health system, in Brazil, the Unified Health System (SUS). With this purpose, a cross sectional was carried out, developed in the virtual environment using traffic in Google forms, with the difficulties quantified in the Likert scale. Participating physicians pointed out a medium difficulty for patients with endometriosis to access the consultation (58%) and moderate difficulty (52%) to perform an ultrasound examination;also signaled great difficulty in performing magnetic resonance imaging (77%) and laparotomy (61%) in these patients. It is hoped that knowledge about the difficulties faced by physicians in the diagnosis of endometriosis in the SUS will give these physicians a voice and corroborate, even if minimally, so that there is more research that provokes the search for these difficulties, in order to improving the quality of life of these women.

关键词： Endometriosis Diagnosis Public Health System

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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：食管知识闭锁手术治疗呼吸系统疾病重症监护营养支持功能障碍

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Integrating geochemical(surface waters, stream sediments)and biological(diatoms) approaches to assess AMD environmental impact in a pyritic mining area： Aljustrel(Alentejo, Portugal)

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Journal of Environmental Sciences 2016年第4期28卷 215-226页

作者： ana Teresa Luís Nuno Duraes SaloméFernandes pinheiro de Almeida Eduardo Ferreira da Silva University of Aveiro Department of GeosciencesGeoBioTec--GeobiosciencesGeotechnologies and Geoengineering Research CenterCampus de Santiago3810-193 AveiroPortugal University of Aveiro Department of BiologyGeoBioTec--GeobiosciencesGeotechnologies and Geoengineering Research CenterCampus de Santiago3810-193 AveiroPortugal Centro de Ciencias do Mar CCMARUniversidade do AlgarveCampus de Gambelas8005-139 FaroPortugal

Aljustrel mines were classified as having high environmental hazard due to their large tailings volume and high metal concentrations in waters and *** assess acid mine drainage impacted systems whose environmental conditions change quickly,the use of biological indicators with short generation time such as diatoms is *** study combined geochemical and diatom data,whose results were highlighted in 3 groups：Group 1,with low p H（1.9–5.1）and high metal/metalloid（Al,As,Cd,Co,Cu,Fe,Mn,Ni,Pb,Zn;0.65–1032 mg/L）and SO4（405–39124 mg/L）*** acidophilic species,Pinnularia aljustrelica,was perfectly adapted to the adverse conditions;in contrast,teratological forms of Eunotia exigua were found,showing that metal toxicity affected this *** low availability of metals/metalloids in sediments of this group indicates that metals/metalloids of the exchangeable fractions had been solubilized,which in fact enables metal/metalloid diatom uptake and consequently the occurrence of teratologies;Group 2,with sites of near neutral p H（5.0–6.8）and intermediate metal/metalloid（0.002–6 mg/L）and SO4（302–2179 mg/L）concentrations;this enabled the existence of typical species of uncontaminated streams（Brachysira neglectissima,Achnanthidium minutissimum）;Group 3,with samples from unimpacted sites,showing low metal/metalloid（0–0.8 mg/L）and SO4（10–315 mg/L）concentrations,high pH（7.0–8.4）and Cl contents（10–2119 mg/L）and the presence of brackish to marine species（Entomoneis paludosa）.For similar conditions of acidity,differences in diversity,abundance and teratologies of diatoms can be explained by the levels of metals/metalloids.

关键词： Surface waters Stream sediments Diatoms Metals/metalloids AMD Teratologies

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Acute heart failure as an adverse event of tumor necrosis factor inhibitor therapy in inflammatory bowel disease:A review of the literature

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World Journal of Cardiology 2023年第5期15卷 217-228页

作者： Thais Gagno Grillo Caroline Ferreira da Silva Mazeto Pupo Silveira ana Elisa Valencise Quaglio Renata de Medeiros Dutra Julio pinheiro Baima Silmeia Garcia Zanati Bazan Ligia Yukie Sassaki Department of Internal Medicine Medical SchoolSão Paulo State UniversityBotucatuBotucatu 18618686Brazil Department of Biophysics and Pharmacology Institute of BiosciencesSão Paulo State UniversityBotucatuBotucatu 18618689Brazil

Tumor necrosis factor inhibitors(anti-TNFs)are widely used therapies for the treatment of inflammatory bowel diseases(IBD);however,their administration is not *** failure(HF),although rare,is a potential adverse event related to administration of these ***,the exact mechanism of development of HF remains ***αis found in both healthy and damaged *** effects are concentration-and receptor-dependent,promoting either cardio-protection or cardiomyocyte *** rat models with TNFαreceptor knockout showed increased survival rates,less reactive oxygen species formation,and improved diastolic left ventricle ***,clinical trials employing anti-TNF therapy to treat HF had disappointing results,suggesting abolishment of the cardioprotective properties of TNFα,making cardiomyocytes susceptible to apoptosis and ***,patients with IBD who have risk factors should be screened for HF before initiating anti-TNF *** review aims to discuss adverse events associated with the administration of anti-TNF therapy,with a focus on HF,and propose some approaches to avoid cardiac adverse events in patients with IBD.

关键词： Tumor necrosis factor inhibitors Inflammatory bowel disease Heart failure Adverse event TNFαreceptor

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Doxycycline induces bone repair and changes in Wnt signalling

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International Journal of Oral Science 2017年第3期9卷 158-166页

作者： kátia do nascimento gomes ana paula negreiros nunes alves paula góes pinheiro dutra glauce socorro de barros viana faculty of dentistry pharmacy and nursingfederal university of cearáFortalezaBrazil faculty of medicine federal university of cearáFortaleza Brazil

Doxycycline （DOX） exhibits anti-inflammatory and MMP inhibitory properties. The objectives of this study were to evaluate the effects of DOX on alveolar bone repair. Controls （CTL） and DOX-treated （10 and 25 mg. kg- 1） molars were extracted, and rats were killed 7 or 14 days later. The maxillae were processed and subjected to histological and immunohistochemical assays. Hematoxylin-eosin staining （7th day） revealed inflammation in the CTL group that was partly reversed after DOX treatment. On the 14th day, the CTL group exhibited bone neoformation, conjunctive tissue, re-epithelization and the absence of inflammatory infiltrate. DOX-treated groups exhibited complete re-epithelization, tissue remodelling and almost no inflammation. Picrosirius red staining in the DOXlO group （7th and 14th days） revealed an increased percentage of type I and III collagen fibres compared with the CTL and DOX25 groups. The DOXlO and DOX25 groups exhibited increases in osteoblasts on the 7th and 14th days. However, there were fewer osteoclasts in the DOXlO and DOX25 groups on the 7th and 14th days. Wnt-lOb- immunopositive cells increased by 130% and 150% on the 7th and 14th days, respectively, in DOX-treated groups compared with the CTL group. On the 7th day, Dickkopf （Dkk）-I immunostaining was decreased by 63% and 46% in the DOXlO and DOX25 groups, respectively. On the 14th day, 69% and 42% decreases in immunopositive cells were observed in the DOXlO and DOX25 groups, respectively, compared with the CTL group. By increasing osteoblasts, decreasing osteoclasts, activating Wnt lOb and neutralising Dkk, DOX is a potential candidate for bone repair in periodontal diseases.

关键词： alveolar bone loss bone diseases bone repair doxycycline Dickkopf-1 immunohistochemistry Wnt-lOb

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Pentoxifylline enhances the protective effects of hypertonic saline solution on liver ischemia reperfusion injury through inhibition of oxidative stress

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Hepatobiliary & Pancreatic Diseases International 2015年第2期14卷 194-200页

作者： Vinicius Rocha-Santos Estela RR Figueira Joel A Rocha-Filho ana MM Coelho Rafael Soraes pinheiro Telesforo Bacchella Marcel CC Machado Luiz AC D'Albuquerque Department of Gastroenterology Laboratory of Medical Investigations LIM37 Discipline of Liver and Gastrointestinal Transplantation Hospital das Clinicas University of Sao Paulo School of Medicine Discipline of Anesthesiology Hospital das Clinicas University of Sao Paulo School of Medicine Department of Gastroenterology Laboratory of Medical Investigations LIM37 Discipline of Liver and Gastrointestina Hospital das Clinicas University of Sao Paulo School of Medicinel Transplantation

BACKGROUND：Liver ischemia reperfusion（IR）injury triggers a systemic inflammatory response and is the main cause of organ dysfunction and adverse postoperative outcomes after liver ***（PTX）and hypertonic saline solution（HTS）have been identified to have beneficial effects against IR *** study aimed to investigate if the addition of PTX to HTS is superior to HTS alone for the prevention of liver IR ***： Male Wistar rats were allocated into three groups. Control rats underwent 60 minutes of partial liver ischemia, HTS rats were treated with 0.4 mL/kg of intravenous 7.5% NaCl 15 minutes before reperfusion, and HPTX group were treated with 7.5% NaC1 plus 25 mg/kg of PTX 15 minutes before reperfusion. Samples were collected after reperfusion for determination of ALT, AST, TNF-α, IL-6, IL-10, mitochondrial respiration, lipid peroxidation, pulmonary permeability and myeloperoxidase. RESULTS： HPTX significantly decreased TNF-α 30 minutes after reperfusion. HPTX and HTS significantly decreased ALT,AST, IL-6, mitochondrial dysfunction and pulmonary myelo- peroxidase 4 hours after reperfusion. Compared with HTS only, HPTX significantly decreased hepatic oxidative stress 4 hours after reperfusion and pulmonary permeability 4 and 12 hours after reperfusion. CONCLUSION： This study showed that PTX added the beneficial effects of HTS on liver IR injury through decreases of hepatic oxidative stress and pulmonary permeability.

关键词： pentoxifylline hypertonic saline solution hepatic oxidative stress ischemia reperfusion injury pulmonary permeability

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Bibliometric analysis of Nursing Articles Focused on Health Education

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Open Journal of Nursing 2014年第4期4卷 223-230页

作者： Carla Monique Mourao ana Izabel Nicolau Marília Marques ana Fátima Fernandes Maria Josefina Silva ana Karina pinheiro Francisca Elisangela Lima Thelma Araújo Camila Moreira Department of Nursing Federal University of Ceará Fortaleza Brazil

This study aimed to analyze the references of articles with the approach to Health Education, published in Brazilian journals of nursing classified as Qualis Nursing A1 and A2. Descriptive study. Setting: SciELO library. We analyzed the references of 113 articles which were used to study the theoretical and methodological framework of bibliometrics, which aimed to promote subsidies for obtaining evaluation indicators of production, contributing to the expansion of scientific knowledge produced and disseminated among authors and researchers in nursing science. The main results showed the prevalence of article such as document most often quoted, references with 5-9 years of temporality, from Brazil and in Portuguese. The journals most frequently used were the Revista Brasileira de Enfermagem e a Revista Latino Americana de Enfermagem. Provided a vision of what is being referenced in nursing publications in Brazil, with regard to the Health Education.

关键词： Nursing Bibliometrics Scientific Health Education

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