All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules

A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.

Fruiting increases total content of flavonoids and antiproliferative effects of Cereus jamacaru D.C. cladodes in sarcoma 180 cells in vitro

Objective: To evaluate the influence of fruiting phenological stage on total flavonoid content, antioxidant activity, and antiproliferative effects of Cereus jamacaru(C. jamacaru)(mandacaru) cladodes and fruit. Methods: Fruit and cladodes at vegetative and fruiting stage of C. jamacaru were collected. The fruit was dissected and bark, pulp, and seeds were separated. Vegetative and fruiting cladodes, together with bark, pulp, and seeds were used to obtain five hydroalcoholic extracts. The extracts were investigated for total flavonoid content, using AlCl3 colorimetric method, antioxidant activity by 2,2-diphenyl-1-picrylhydrazyl and 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) radical scavenging capacity and Fe^(2+) ion chelating activity, and in vitro antiproliferative effects(sarcoma 180 cells) by 3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2 H-tetrazolium bromide assay. Results: The extract of C. jamacaru cladodes at the fruiting stage showed higher flavonoid content compared to the other extracts. Seed extracts showed the highest antioxidant activity in 2,2-diphenyl-1-picrylhydrazyl and 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) assays, and the extract of cladodes at vegetative stage showed better antioxidant activity in Fe^(2+) ion chelating activity. The extract of fruiting cladodes promoted higher antiproliferative effects compared to the other extracts. Conclusions: These findings suggest that fruiting increases the content of flavonoids and antiproliferative effects of C. jamacaru cladodes. Data reinforce the potential use of C. jamacaru cladodes and fruits as natural antioxidants and potent anticancer agent.

Molecular mechanisms underlying the neuroprotection of environmental enrichment in Parkinson’s disease

Parkinson’s disease is the most common movement disorder,affecting about 1%of the population over the age of 60 years.Parkinson’s disease is characterized clinically by resting tremor,bradykinesia,rigidity and postural instability,as a result of the progressive loss of nigrostriatal dopaminergic neurons.In addition to this neuronal cell loss,Parkinson’s disease is characterized by the accumulation of intracellular protein aggregates,Lewy bodies and Lewy neurites,composed primarily of the proteinα-synuclein.Although it was first described almost 200 years ago,there are no disease-modifying drugs to treat patients with Parkinson’s disease.In addition to conventional therapies,non-pharmacological treatment strategies are under investigation in patients and animal models of neurodegenerative disorders.Among such strategies,environmental enrichment,comprising physical exercise,cognitive stimulus,and social interactions,has been assessed in preclinical models of Parkinson’s disease.Environmental enrichment can cause structural and functional changes in the brain and promote neurogenesis and dendritic growth by modifying gene expression,enhancing the expression of neurotrophic factors and modulating neurotransmission.In this review article,we focus on the current knowledge about the molecular mechanisms underlying environmental enrichment neuroprotection in Parkinson’s disease,highlighting its influence on the dopaminergic,cholinergic,glutamatergic and GABAergic systems,as well as the involvement of neurotrophic factors.We describe experimental pre-clinical data showing how environmental enrichment can act as a modulator in a neurochemical and behavioral context in different animal models of Parkinson’s disease,highlighting the potential of environmental enrichment as an additional strategy in the management and prevention of this complex disease.

Effect of climate and altitude on plant community composition and richness in Brazilian inselbergs

Plant communities are shaped by multiple factors along environmental gradients;however,studies are limited on how environmental filtering drives community composition and species richness on tropical inselbergs.We evaluate the influence of altitude and climatic variables related to temperature and precipitation on plant community composition and species richness on Brazilian inselbergs.We assume as a premise that both climate and altitude would induce changes on plant community composition and species richness at the local level.We used plant inventory data from 370 sampling units across four inselberg sites in the Atlantic Forest of Espírito Santo State,south-eastern Brazil.We tested the univariate and multivariate effects of altitude and climate variables on community composition and species richness with multiple models.Differences in species richness between inselbergs were evaluated using sample-based data to estimate rarefaction and extrapolation curves.In addition,differences in species composition and taxonomic beta diversity were examined via novel frequency-based metrics.A contrasting climate pattern was observed between the inselberg sites,with south sites being wet compared to the dry conditions found in northern sites.Species richness by rarefaction showed a similar pattern within regional sites;however,there were marked differences between regions.Species richness and beta diversity showed significant differences among sites,with higher values in southern sites than in northern sites.In a multi-model comparison between inselberg sites,altitude significantly influenced community composition and species richness and explained more variance than climate models.This finding suggested that climate could act to some extent on these tropical inselbergs;however,altitude was a better predictor of plant community composition and species richness at the local level.

左氧氟沙星、加替沙星及莫西沙星对肺结核患者的早期及延长早期杀菌活性

目的:评估左氧氟沙星、加替沙星及莫西沙星等新氟喹诺酮类药物对肺结核患者的早期杀菌活性及延长早期杀菌活性。设计:随机开放临床试验。40例成年新诊断的涂阳肺结核患者(每组10例)分别每日单一接受异烟肼300mg,或左氧氟沙星1000mg,或加替沙星400mg,或莫西沙星400mg的7天治疗。治疗前2天及单药治疗7天期间,每日收集痰液进行定量培养。计量单药治疗开始的头2天(0-2天)及治疗后5天(2-7天)的菌量下降情况,以评估各药的早期及延长早期杀菌活性。对实验室工作人员关于病人治疗分组信息采用单盲法。结果:异烟肼的早期杀菌活性为0.67log10cfu/毫升/天,高于莫西沙星(0.33log10cfu/毫升/天)及加替沙星(0.35log10cfu/毫升/天)。与每日1000mg左氧氟沙星的早期杀菌活性(0.45log10cfu/毫升/天)相比,无统计学差异(P=0.14)。3种氟喹诺酮类药物的早期杀菌活性(0-2天)与延长早期杀菌活性(2-7天)相似。总体说来,氟喹诺酮类药物的延长早期杀菌活性高于异烟肼。结论:莫西沙星、加替沙星及高剂量左氧氟沙星,虽然略低于异烟肼,但均有良好的早期杀菌活性,并具有较高的延长早期杀菌活性。有理由对这些药物敏感的结核病人进行进一步的治疗研究。

Mutagenic Effect of Three Invasive Species through Allium Cepa Bioassay

Invasive alien species are a global threat to biodiversity that affects protected areas around the world. The occupation of new environments by these plants is a problem to be solved and it is essential to investigate all the aspects that allow this successful to find solutions to this question, such as its mutagenic effects. Thus, this study aimed to evaluate the mutagenic effect of leaves extracts of Acacia mangium Willd, Artocarpus heterophyllus Lam and Eriobothrya japonica （Thunb.） Lindl through Allium cepa bioassay. For this, A. cepa seeds were submitted to continuous and discontinuous （acute and chronic） treatments in medium with water （negative control） or four concentration of each extract （1, 5, 10 and 50 mg/mL）. The mitotic index was affected at all concentrations of three extracts tested in all treatments, continuous and discontinuous. Aneugenic effects were not related to any treatment tested. E. japonica extract induced clastogenic effects at 1, 5 and 10 mg/mL in continuous treatment, 5 and 10 mg/mL in acute discontinuous treatment and at 10 mg/mL in chronic discontinuous treatment. Clastogenic effect was also observed at 10 mg/mL ofA. heterophyllus extract in continuous and acute discontinuous treatments.

巴西维多利亚肺结核发病空间模型及与社会经济状况的关系

目的:调查巴西圣埃斯皮里图州维多利亚市肺结核发病空间模型及其与社会经济状况的关系。设计:2002—2006年在维多利亚进行为期4年的、基于地区的新发肺结核患者监测回顾性研究,并使用空间聚集分析[Anselin局部空间相关指标(LISA)和Getis-Ord Gi*统计值]、平滑化后的经验贝叶斯估计和模型预测的发病率3种方法来比较疾病发病的空间模型。并用空间泊松模型检验结核发病和社会经济状况的关系。结果:78个社区共报告了651例结核患者,其报告率从0到129/10万不等。Moran’sI表明发病率中有很强的空间自相关(0.399,P<0.0001),LISA和Gi*统计值发现了4个高发病区域。平滑化后经验贝叶斯估计展示了其中的2个区域,发病率由70/10万至90/10万变化,而另外2个地区变化范围为40~70/10万。结核发病和社会经济有显著性曲线相关关系(P=0.02)。结论:空间统计工具提取的数据可以帮助结核病控制规划将结核病资源分配到高发病危险的人群和结核病控制规划需要加以关注的目标地区。

Evaluation of physicochemical properties as supporting information on quality control of raw materials and veterinary pharmaceutical formulations

This study aimed to show that the physicochemical proprieties obtained by Fourier transform infrared spectroscopy （FTIR）, thermogravimetry （TG）, and scanning electronic microscopy （SEM） can be useful tools for evaluating the quality of active pharmaceutical ingredients （APIs） and pharmaceutical products. In addition, a simple, sensitive, and efficient method employing HPLC-DAD was developed for simulta- neous determination of lidocaine （LID）, ciprofloxacin （CFX） and enrofloxacin （EFX） in raw materials and in veterinary pharmaceutical formulations. Compounds were separated using a Gemini Cm （250 mm×4.6 mm, 5μm） Phenomenex column, at a temperature of 25℃, with a mobile phase containing 10 mM of phosphoric acid （pH 3.29）： acetonitrile （85.7：14.3, v/v） and a flow rate of 1.5 mL/min. Physicochemical characterization by TG, FTIR, and SEM of raw materials of LID, CFX, and EFX provided information useful for the evaluation, differentiation, and qualification of raw materials. Finally, the HPLC method was proved to be useful for evaluation of raw material and finished products, besides satisfying the need for an analytical method that allows simultaneous determination of EFX, CFX, and LID, which can also be extended to other matrices and applications.

MAGNETIC STRIPS TO SIMULATE LAYERED BRITTLE SOLIDS IN CLEAVAGE AND FRACTURE EXPERIMENTS

A characteristic of the fracture and cleavage experiments is that they are usually intrinsically destructive. Cracks do not completely heal in an unstressed system, even in crystals such as mica. Here, we used magnetic solids composed of magnetic strips for the non-destructive cleavage and brittle fracture experiments. Between the magnetic strips materials with different mechanical characteristics can be inserted, such as Teflon or foam strips, to change the mechanical properties of the solid. For the cleavage experiments, we developed an apparatus where parameters such as the main involved force can be measured easily. By inserting flaws, the magnetic solid can be used in dynamic fracture experiments, with the advantages of simulating macroscopically a non-destructive experiment in an easier way, that happen in real materials with much higher velocities. The apparatus and the used magnetic solid may be useful for demonstrations of fractures in classes.

First description of scleractinian corals from the Santa Marta and Snow Hill Island(Gamma Member) formations, Upper Cretaceous, James Ross Island, Antarctica

Antarctic corals are known from the Upper Cretaceous Santa Marta Formation(Santonian–early Campanian)and Gamma Member(late Campanian)of Snow Hill Island Formation(late Campanian–early Maastrichtian)but they have not so far been taxonomically described.We describe three corals taxa based on 29 specimens collected in 2007 and 2016 on James Ross Island(northeast of the Antarctic Peninsula).They represent the first formal record of scleractinian corals from the Santa Marta Formation,identified as Caryophylliidae indet.and Gamma Member of Snow Hill Island Formation,identified as Astreopora sp.and Fungiacyathus deltoidophorus.The family Caryophylliidae and the genus Astreopora were not restricted to the Weddellian Biogeographic Province but the species Fungiacyathus deltoidophorus was endemic to Antarctica during the Cretaceous.The genus Fungiacyathus and the family Caryophylliidae thrive in Antarctica until the present day.Fungiacyathus occurred in shallower environments during the late Campanian than today.No specimens related to Astreopora have yet to be found in Antarctica after the late Campanian.This can be explained by the capacity of Fungiacyathus and Caryophyllidae to endure cold waters,since they are asymbiotic corals.The symbiotic Astreopora sp.,due to its sensitivity to low temperatures,became extinct in this continent as soon as the Antarctic waters began to cool,around the Campanian/Maastrichtian.The presence of Astreopora sp.in Gamma Member of Snow Hill Island Formation may represents the first occurrence of this genus in Antarctica and the oldest record of this genus in the Southern Hemisphere.

Effects of Probiotic Lactobacillus gasseri Strains of Breast-Fed Infant in a Murine Model

The ingestion of probiotic lactic acid bacteria has been evaluated and noted that it has an effect on the balance of desirable microbiota in the gastrointestinal tract. Lactobacillus gasseri demonstrates good survival in the gastrointestinal tract, and it has been associated with a variety of probiotic activities and roles, including the reduction of fecal mutagenic enzymes, the production of bacteriocins and the stimulation of macrophages immunomodulation. The aim of the study was to evaluate the effects of a pool of L. gasseri strains isolated from the feces of breastfed infants added in the human milk of healthy women. The milk was both pasteurized and unpasteurized, to verify the cell cytotoxicity of macrophages and to quantify the production of immunologic mediators such as IL-4, IL-6, IFN-γ, TNF-α, NO and oxygen intermediary compounds （H2O2）. The administration of raw human milk and pasteurized human milk to infants is a regular, encouraged practice in units of intensive therapy （UITs） and our present investigation verified the beneficial effect of addition of a pool of L. gasseri to pasteurized human milk （PHML）. Our results show that probiotic supplementation helped to maintain cell viability, reduced IL-6 and IFN-γ production and stimulated TNF-α, NO, H2O2, IL-4 production. Nevertheless, the results indicate that the addition of lactobacillus to human milk was not a determinant in the production of TNF-α. L. gasseri added to breast milk did not present a cytotoxic risk, and the addition ofL. gasseri to pasteurized milk of human milk bank would benefit newborns that depend on milk banks for the colonization of more desirable microbiota.

Hesperidin Reduces Cisplatin-lnduced DNA Damage in Bone Marrow Cells of Mice

Hesperidin is a bioflavonoid abundantly found in citrus fruits and displays chemoprotective effects against DNA （deoxyribonucleic acid） damage, however there are few reports about hesperidin effects against cisplatin-DNA damage induction. The aim of this work was to evaluate hesperidin antimutagenicity against cisptatin-DNA damage. （1） The antimutagenicity of hesperidin was assayed by bone marrow of mice in vivo using the micronucleus test. Hesperidin pre-treatment protocol reduced the frequency of MNPCE （micronucleated polychromatic erythrocytes） and the dose of 100 mg·kg-1 was highest efficiency, with 65.24% of damage reduction. In the simultaneous treatment protocol, the dose of 200 mg·kg-1 exhibited a more effective reduction of MNPCE, with 94.01% of damage reduction. （2） Hesperidin was also effective in reducing the MNPCE frequency in the post-treatment protocol for all doses, with 77.48%, 82.13% and 90.08% of damage reduction at the doses of 100, 200 and 400 mg·kg-1, respectively. From the study, it can be concluded that hesperidin was able to promote the reduction of micronuclei frequency and DNA damage induced by cisplatin. Hesperidin is a powerful antioxidant compound and its chemoprotective effects on DNA may occur due to its association with the antioxidant cell system which is responsible for eliminate free radicals generated by chemical harmful to DNA.

Conception of a Web Operation System for Processing Petroleum Related Drilling Data: A Focus on Pre-Salt Real-Time Automation and Optimization

Petroleum and Natural Gas still represent a considerable share in terms of energy consumption in the current global matrix, so that its exploration/exploitation is present in the market and driving activities in locations of specific complexities, as the ones along unconventional hydrocarbon resources from the Brazilian pre-salt. The daily cost of well drilling under harsh conditions can exceed US $1 million a day, turning any type of downtime or necessary maintenance during the activities to be very costly, moment in which processes optimization starts to be a key factor in costs reduction. Thus, new technologies and methods in terms of automating and optimizing the processes may be of great advantages, having its impact in total related project costs. In this context, the goal of this research is to allow a computation tool supporting achieving a more efficient drilling process, by means of drilling mechanics parameters choosiness aiming rate of penetration (ROP) maximization and mechanic specific energy (MSE) minimization. Conceptually, driven by the pre-operational drilling test curve trends, the proposed system allows it to be performed with less human influences and being updateable automatically, allowing more precision and time reduction by selecting optimum parameters. A Web Operating System (Web OS) was designed and implemented, running in online servers, granting accessibility to it with any device that has a browser and internet connection. It allows processing the drilling parameters supplied and feed into it, issuing outcomes with optimum values in a faster and precise way, allowing reducing operating time.

Mandibular Reconstruction with Autogenous Fragment of Previous Iliac Crest Associated to Hyperbaric Oxygen Therapy： Case Report

Early efforts at mandibular reconstruction are described from ancient China and the Etruscans to even Hippocrates, involving wooden, terracotta and metal prostheses attached to bone or teeth. Since then, modem surgery has developed more effective techniques, including no vascularized bone grafts, better alloplastic materials, vascularized loco regional grafts, soft and hard tissue compounds, bone fixation and stretching materials, and mechanisms for study models. These components have become indispensable in the surgeon＇s arsenal with regard to reconstructive surgery. A gold standard for mandibular bone reconstruction is the use of autogenous grafts. The objective of this study was to describe a clinical case of mandibular reconstruction with autogenous graft associated with adjuvant hyperbaric oxygen therapy. The clinical case presented shows the treatment performed for after-effects correction due to the non-consolidation of sagittal mandibular osteotomy performed for correction of standard III dentofacial deformity, resulting in a pseudoarthrosis with bite deviation and facial asymmetry. As a treatment plan, mandibular reconstruction was instituted with autogenous graft of anterior iliac crest associated with the use prototyping biomodel and hyperbaric oxygen therapy. After a control of 1 year and 6 months, no signs of recurrence were identified and the radiographic image showed excellent positioning, good volume and maintenance of the mandibular contour.

Postgraduate education among family and community physicians in Brazil:the Trajetórias MFC project

Objective Our objective was to describe the postgraduate education trajectories of family and community physicians in Brazil,where neither primary healthcare nor family and community medicine is recognised as a knowledge area for the purpose of research and postgraduate education(master’s and PhD degrees).Design An observational,exploratory study,using administrative data.A nationwide list of family and community physicians as of late November 2018 was compiled from multiple sources.Data on the mode of specialisation was obtained from the same sources and were correlated with data on master’s and PhD degrees,obtained from the curricula vitae on the Lattes Platform.Setting This study was set in Brazil.Participants 6238 family and community physicians(58.3%female),of whom 2795 had earned a specialist certificate(identified from the list of physicians certified by Sociedade Brasileira de Medicina de Família e Comunidade)and 3957 had completed medical residency(identified from SisCNRM,the national information system for medical residency).Results A master’s degree was held by 747(12.0%)family and community physicians,and a PhD by 170(2.7%);most degrees were in collective health(47.0%and 42%,respectively).Men were more likely than women to hold a master’s degree(adjusted odds ratio(aOR)1.24,95%uncertainty interval(UI)1.07-1.45)and even more likely to a hold PhD(aOR 1.86,95%UI 1.35-2.59).Family and community physicians were also less likely to hold a PhD degree if their master’s degree was professional(oriented towards jobs outside academia)instead of academic(aOR 0.15,95%UI 0.05-0.39)or in some area other than collective health or medicine(aOR 0.41,95%UI 0.21-0.78,compared with a master’s degree in collective health).The postgraduate degree was more likely to precede specialisation for family and community physicians specialising through certification(master’s degree 39.9%,PhD 33%)than through medical residency(master’s degree 9.1%,PhD 6%).Conclusion Family and community physicians in Brazil increasingly earn academic and professional master’s and PhD degrees,with an emphasis on collective health,even though women seemingly face barriers to advance their education.The consequences of different postgraduate trajectories should be critically examined.