检索结果-南通市图书馆

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

引用

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

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

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

引用

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 &atilde o Ciência e Tecnologia do Pará Belém PA Brasil Universidade do Estado do Amapá Macapá AP Brasil Fundaç &atilde 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

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Construction Processes Paradigm and Reinforcement Alternatives for Tailings Dam Soil

引用

Journal of Environmental Protection 2023年第3期14卷 213-229页

作者： Magno André oliveira Lucas Redoan Cecílio Campos Marcela Cristina Costa Branco Junia Lúcio de castro Borges Gustavo Filemon Costa Lima Alan Rodrigues Teixeira Machado Augusto Cesar da Silva Bezerra School of Mines Geotechnics Nucleus Federal University of Ouro Preto Ouro Preto Brazil Institute of Geosciences Federal University of Pará Belém Brazil Transport Engineering department Federal Center for Technological Education of Minas Gerais Belo Horizonte Brazil department of Geography Federal University of Minas Gerais Belo Horizonte Brazil department of Exact Sciences University of the State of Minas Gerais João Monlevade Brazil

In the last decade, Brazil was the scene of two of the world’s biggest disasters related to mining tailings dams. The collapse of the Mariana and Brumadinho dams was catastrophic event that brought to light major environmental and humanitarian crises. Facts like this incite debate on the safety of dam construction methods and highlight the need for a broad discussion of dam safety legislation in the country. From the above, this paper promotes a review of various forms of construction of tailings dams and their associated problems, as well as discusses the techniques for soil reinforcement and their construction methods. The work also brings an overview of the Brazilian dams from April to July 2019, tracing the context of the Brazilian tailings dams months after the tragedy of Brumadinho. The methodology includes a robust literature review and discourse analysis. In Brazil, the number of ruptured dams is alarming, especially in the state of Minas Gerais, in which more than 7 have broken in the last two decades. Among the damages, the deaths impact society abruptly and were cataloged 455 deaths, of which 216 correspond to the rupture of the dam of the Córrego do Feijão mine in Brumadinho. To evaluate and diagnose a dam, one should consider ordinance N ° 70,389, 2017 revoked by Resolution ANM n ° 95, of February 7, 2022. In this context, in March 2019, we experienced several disturbing situations regarding dam instability in the state of Minas Gerais, being categorized as risky structures. To exemplify, one can cite dams classified as level 2 risk that became level 3. Due to the above facts, several studies are being conducted to improve soil aspects. For example, we highlight the increase in soil resistance that can be done using commercial and alternative materials available in the environment.

关键词： Dams Reinforcement Rupture Minas Gerais

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Diversity of the Formicidae (Hymenoptera) carrion communities in Lisbon (Portugal): preliminary approach as seasonal and geographic indicators

引用

Forensic Sciences Research 2018年第1期3卷 65-73页

作者： António Neto-Silva Ricardo Jorge Dinis-oliveira Catarina Prado e castro department of Public Health Forensic Sciences and Medical EducationFaculty of MedicineUniversity of PortoPortoPortugal department of Sciences IINFACTS-Institute of Research and Advanced Training in Health Sciences and TechnologiesUniversity Institute of Health Sciences(IUCS)CESPUCRLGandraPortugal UCIBIO REQUIMTE-Laboratory of ToxicologyDepartment of Biological SciencesFaculty of PharmacyUniversity of PortoPortoPortugal department of Life Sciences Centre for Functional EcologyUniversity of CoimbraCoimbraPortugal

The value of the Formicidae (Insecta,Hymenoptera) community in forensic investigations is poorly studied in *** order to better understand the structure and dynamics of this group of insects in cadavers and their putative value in forensic investigations,studies were carried out in Lisbon area during one *** carcasses were used as a model of human *** entomofauna attracted to the carcasses was collected over a period of about 2 months in each season of the *** collection of ants was performed at regular intervals,daily in the first 23 days and then with intervals of 2,3 or 5 days until the end of the *** stages of cadaveric decomposition were recognized with the ants being present in all of *** hundred and nine specimens were captured: 7 in autumn,6 in winter,90 in spring and 206 in *** specimens belong to three subfamilies and seven different *** of them had never been mentioned before as being associated to cadavers in this geographical *** and summer had the greater diversity of species and a larger number of *** luteus was the dominant species in spring and Tapinoma nigerrimum in *** the information of other similar studies carried out in the Iberian Peninsula,the sarcosaprophagous Formicidae community found in Lisbon is unique and different from other studied locations,which supports the need to perform regional *** results shown that ants do not present a definite pattern of succession,but some species have the potential to be seasonal or geographic indicators.

关键词： Forensic science forensic entomology Formicidae sarcosaprophagous community decomposition process postmortem interval seasonal study

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Human Seroreactivity to Secreted Molecules of Corynebacterium pseudotuberculosis

引用

Advances in Microbiology 2022年第3期12卷 150-158页

作者： Ramon Mendes dos Santos Silvânia Maria Andrade Cerqueira Caio Lopez Borge Andrade Gabriel Saldanha Müller Vitória Costa de Menezes Santos Hévlyn Ribeiro de Araújo Samanta Queiroz Rogério Reis Conceição Luiz Gustavo Freitas oliveira Marcos Borges Ribeiro silvana Marchioro Lilia Ferreira de Moura-Costa Fúlvia Soares Campos de Sousa Maria da Conceição Aquino de Sá José Tadeu Raynal Rocha Filho Soraya castro Trindade Eduardo Martins Netto Roberto Meyer Songelí Menezes Freire Laboratory of Immunology and Molecular Biology of the Health Sciences Institute of the Federal University of Bahia Bahia Brazil Specialized Hospital Otávio Mangabeira Bahia Brazil Microbiology of the Federal University of Bahia Bahia Brazil Laboratory of Infectology of the University Hospital Complex Professor Edgard Santos Salvador Bahia Brazil

Corynebacterium pseudotuberculosis is an infectious agent that occurs in small ruminants causing caseous lymphadenitis, and more rarely in humans causing lymphadenitis and pneumonia. The breeding small ruminants have great economic importance in Brazil. Rural farm workers and veterinary students who acquired this disease suffered from weakening symptoms for weeks, and the identification of the etiological agent was time-consuming and complex. Due to the low prevalence of case records, there is probably no available commercial diagnostic kit for C. pseudotuberculosis infection in humans. This study aimed to describe human seroreactivity to secreted antigens from C. pseudotuberculosis. Reactivity of serum from farm workers (n = 14), individuals who work with the bacillus at laboratory (n = 8) or individuals without contact (n = 25) was tested with secreted proteins from PAT10 strain of C. pseudotuberculosis by Western blotting. Samples of all (100%) farm workers showed reactivity to 31 kDa, 71 kDa and 164 kDa proteins, while laboratory workers showed 87.5%, 62.5 % and 37.5%, and no-contact 20%, 0% and 16%, respectively. All sera recognized the 275 kDa protein. Our data suggest that C. pseudotuberculosis secreted proteins are antigenic in humans and the recognition profiles allowed the identification of individuals with and without prior contact with this bacillus. This is the first paper which describes human reactivity to C. pseudotuberculosis in serum samples of workers in Brazil.

关键词： Human Immunoreactivity Antigenicity Corynebacterium pseudotuberculosis Secreted Proteins Western Blot

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Bayesian modeling of COVID-19 cases with a correction to account for under-reported cases

引用

Infectious Disease Modelling 2020年第1期5卷 699-713页

作者： Anderson castro Soares de oliveira Lia Hanna Martins Morita Eveliny Barroso da Silva Luiz Andre Ribeiro Zardo Cor Jesus Fernandes Fontes Daniele Cristina Tita Granzotto departamento de Estatística Universidade Federal de Mato Grosso-UFMTCEP:78060-900CuiabaMTBrazil departamento de Estatística Universidade Estadual de Maringa-UEMCEP:87020-900MaringaPRBrazil Faculdade de Medicina Universidade Federal de Mato Grosso-UFMTCEP:78060-900CuiabaMTBrazil

The novel of COVID-19 disease started in late 2019 making the worldwide governments came across a high number of critical and death cases,beyond constant fear of the collapse in their health *** the beginning of the pandemic,researchers and authorities are mainly concerned with carrying out quantitative studies(modeling and predictions)overcoming the scarcity of tests that lead us to under-reporting *** address these issues,we introduce a Bayesian approach to the SIR model with correction for underreporting in the analysis of COVID-19 cases in *** proposed model was enforced to obtain estimates of important quantities such as the reproductive rate and the average infection period,along with the more likely date when the pandemic peak may *** under-reporting scenarios were considered in the simulation study,showing how impacting is the lack of information in the modeling.

关键词： COVID-19 Under-reporting SIR model Bayesian aproach

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Bone marrow-derived monocyte infusion improves hepatic fibrosis by decreasing osteopontin,TGF-β1,IL-13 and oxidative stress

引用

World Journal of Gastroenterology 2017年第28期23卷 5146-5157页

作者： Veruska Cintia Alexandrino de Souza Thiago Almeida Pereira Valéria Wanderley Teixeira Helotonio Carvalho Maria Carolina Accioly Brelaz de castro Carolline Guimaraes D’assuncao Andreia Ferreira de Barros Camila Lima Carvalho Virgínia Maria Barros de Lorena Vláudia Maria Assis Costa Alvaro Aguiar Coelho Teixeira Regina Celia Bressan Queiroz Figueiredo Sheilla Andrade de oliveira Centro de Pesquisas Aggeu Magalhaes Fundacao Oswaldo Cruz Immunopathogenesis Section Laboratory of Parasitic DiseasesNational Institute of Allergy and Infectious DiseaseNational Institutes of HealthBethesdaMDUSA and Laboratório de Doencas Parasitárias e infecciosasFaculdade de MedicinaUniversidade Federal de Minas Gerais departamento de Morfologia e Fisiologia Animal Universidade Federal Rural de Pernambuco departamento de Biofísica e Radiobiologia Universidade Federal de Pernambuco Centro Acadêmico de Vitória Universidade Federal de Pernambuco departamento de Medicina Tropical Universidade Federal de Pernambuco

AIM To evaluate the therapeutic effects of bone marrowderived CD11b+CD14+ monocytes in a murine model of chronic liver damage. METHODS Chronic liver damage was induced in C57BL/6 mice by administration of carbon tetrachloride and ethanol for 6 mo. Bone marrow-derived monocytes isolated by immunomagnetic separation were used for therapy. The cell transplantation effects were evaluated by morphometry,biochemical assessment,immunohistochemistry and enzyme-linked immunosorbent assay. RESULTS CD11b+CD14+ monocyte therapy significantly reduced liver fibrosis and increased hepatic glutathione levels. Levels of pro-inflammatory cytokines,including tumor necrosis factor-α,interleukin(IL)-6 and IL-1β,in addition to pro-fibrotic factors,such as IL-13,transforming growth factor-β1 and tissue inhibitor of metalloproteinase-1 also decreased,while IL-10 and matrix metalloproteinase-9 increased in the monocytetreated group. CD11b+CD14+ monocyte transplantation caused significant changes in the hepatic expression of α-smooth muscle actin and osteopontin. CONCLUSION Monocyte therapy is capable of bringing about improvement of liver fibrosis by reducing oxidative stress and inflammation,as well as increasing antifibrogenic factors.

关键词：单核白血球骨头髓 mononuclear 房间房间治疗巨噬细胞谷胱甘肽肝纤维变性

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Six-minute walking test performance is associated with survival in cirrhotic patients

引用

World Journal of Hepatology 2021年第11期13卷 1791-1801页

作者： Carolina Frade M G Pimentel Ana Cristina de castro Amaral Adriano Miziara Gonzalez Michelle Lai Danielde oliveira Mota Maria Lucia Gomes Ferraz Wilson Mathias Junior Mario Kondo department of Medicine Federal University of Sao PauloSao Paulo 04026090Brazil department of Gastroenterology Federal University of Sao PauloSao Paulo 04023062Brazil department of Surgery Liver Transplantation ServiceFederal University of Sao PauloSao Paulo 04026090Brazil department of Medicine Division of Gastroenterology and HepatologyBeth Israel Deaconess Medical CenterBostonMA 02215United States department of Industrial Engineering University of Sao PauloSao Paulo 05508010Brazil department of Cardiology Heart InstituteUniversity of Sao PauloSao Paulo 05403900Brazil

BACKGROUND Patients with cirrhosis are at risk of cirrhotic cardiomyopathy,with resulting cardiac dysfunction and exercise *** minute walking test(6MWT)assesses functional status and predicts morbidity and mortality in cardiopulmonary *** To determine if it associates with mortality by analyzing 6MWT performance in patients with liver *** A cohort of 106 cirrhotic patients was evaluated in the outpatient setting with echocardiogram and 6MWT and follow up for one year to document hepatic decompensation and *** distance in meters was recorded at the end of 6 min(6MWD).RESULTS This cohort had a mean age of 51 years and 56%male;patients were staged as Child A in 21.7%,B 66%and C 12.3%.Walk distance inversely correlated with Child scores,and was significantly reduced as Child stages *** who died(10.4%)showed shorter mean 6MWD(P=0.006).Low 6MWD was an independent predictor of mortality(P=0.01).CONCLUSION 6MWT is a noninvasive inexpensive test whose result is related to Child scores and *** is useful to identify patients with liver cirrhosis at high risk of mortality for closer monitoring and potential early intervention.

关键词： Six-minute walking test Liver cirrhosis Hospital admission and mortality Child score

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Flexible Bronchoscopy as a Diagnostic and Therapeutic Method in Patients with Tracheobronchial Foreign Body

引用

International Journal of Clinical Medicine 2014年第12期5卷 704-710页

作者： Marcelo Fouad Rabahi Luísa oliveira de Paiva Mariana Almeida de castro Orlando Roberto da Silva Neto Medical Clinic department Medical School Federal University of Goias Goiania (GO) Brasil Medicine School Federal University of Goias Goiania (GO) Brasil

Objective: To analyze bronchoscopy as a diagnostic and therapeutic method in patients with tracheobronchial foreign body. Methods: We analyzed reports of flexible bronchoscopy with diagnose of tracheobronchial foreign body performed from 2003 to 2013 in São Salvador Hospital, in Goiania, capital of Goiás. The analysis was based on: sex and age of the patients, airways and foreign body characteristics, foreign body localization, success rate and rate of bleeding. We calculated the frequencies after analyzing the data. Results: We analyzed 26 reports of the studied period and found that 57.7% of the patients were male with median age of 58.83 years old (+—13.79). The airways characteristics were normal in most of the cases. Sputum wasn’t found in 57.69% of the cases. Foreign bodies were located in right bronchus in 88.46% of the cases, and the extraction of them was successful in 80.76% of the cases. The absence of bleeding was reported in 96.15% of the cases. Conclusions: Flexible bronchoscopy is a notably successful method in management of tracheobronchial foreign bodies. Airways characteristics aren’t good indicatives of FB’s presence, once they are normal in most of the times.

关键词： Flexible Bronchoscopy Foreign Bodies Airway Management

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

determinant Factors in Maintaining the Exclusive Breastfeeding and Premature Weaning in Postpartum Mothers in the Brazilian Semiarid

引用

Health 2015年第3期7卷 355-364页

作者： Hellen Lívia oliveira Catunda Elizian Braga Rodrigues Bernardo Lara Leite de oliveira Mirna Fontenele de oliveira Régia Christina Moura Barbosa castro Priscila de Souza Aquino Ana Karina Bezerra Pinheiro department of Nursing Federal University of Ceará Fortaleza Brazil department of Nursing Federal University of Cariri Juazeiro do Norte Brazil

This is a cross-sectional, correlational and quantitative study conducted on 210 postpartum women from January to July 2013 at the breastfeeding outpatient clinic of a public maternity. The study was carried out in order to assess the determining factors in maintaining an exclusive breastfeeding in the first month of the newborn’s life, the participation of the nurse in encouraging this process, and the reasons leading to a premature weaning. Prior births proved to be a positive factor for exclusive breastfeeding (Odds Ratio (OR) 0.359;CI 95% 0.137 - 0.941;p = 0.031). The absence of a nurse in the medical appointments resulted in a threefold risk to have no prenatal exclusive breastfeeding guidance whatsoever (OR 3.025;CI 95% 1.567 - 5.840;p = 0.001). The reported reasons for a premature weaning were difficulty latching-on, cracked nipples, poor milk that does not satiate the baby’s hunger, and production of little or no milk at all. The results provide information for the adoption of strategies during pregnancy and the postpartum period aimed to promote an exclusive breastfeeding, checking for the possible influence of the woman’s personal circumstances in her choosing exclusive breastfeeding, as well as the participation of the nurse in the mother’s decision.

关键词： Breastfeeding Weaning Health Promotion Nursing

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：