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Ap.lication of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSp.

Comp.tational Molecular Bioscience 2014年第1期4卷 1-24页

作者： Cleydson B. R. Santos Cleison C. Lobato Francinaldo S. Braga Sílvia S. S. Morais Cesar F. Santos caio p. fernandes Davi S. B. Brasil Lorane I. S. Hage-Melim Williams J. C. Macêdo José C. T. Carvalho Laboratory of Modeling and Comp.tational Chemistry Federal University of Amap&#225 Macap&#225 Brazil Laboratory of Modeling and Comp.tational Chemistry Federal University of Amap&#225 Macap&#225 Brazil Laboratory of Drug Research School of Pharmaceutical Sciences Federal University of Amap&#225 Macap&#225 Brazil Laboratory of Modeling and Comp.tational Chemistry Federal University of Amap&#225 Macap&#225 Brazil Institute of Technology Federal University of Par&#225 Bel&#233m Brazil Laboratory of Modeling and Comp.tational Chemistry Federal University of Amap&#225 Macap&#225 Brazil p.stgraduate p.ogram in Biotechnology and Biodiversity-Network BIONORTE Campus Universit&#225rio Marco Zero Macap&#225 Brazil Laboratory of Modeling and Comp.tational Chemistry Federal University of Amap&#225 Macap&#225 Brazil p.stgraduate p.ogram in Biotechnology and Biodiversity-Network BIONORTE Campus Universit&#225rio Marco Zero Macap&#225 Brazil Laboratory of Drug Research School of Pharmaceutical Sciences Federal University of Amap&#225 Macap&#225 Brazil Laboratory of Modeling and Comp.tational Chemistry Federal University of Amap&#225 Macap&#225 Brazil p.stgraduate p.ogram in Biotechnology and Biodiversity-Network BIONORTE Campus Universit&#225rio Marco Zero Macap&#225 Brazil Laboratory of Drug Research School of Pharmaceutical Sciences Federal University of Amap&#225 Macap&#225 Brazil Laboratory of Statistical and Comp.tational Modeling University of the State of Amap&#225 Macap&#225 Brazil

The central imp.rtance of quantum chemistry is to obtain solutions of the Schr?dinger equation for the accurate determination of the p.op.rties of atomic and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and p.lyatomic molecules, using Self Consistent Field method (SCF). The ap.lication of quantum chemical methods in the study and p.anning of bioactive comp.unds has become a common p.actice nowadays. From the p.int of view of p.anning it is imp.rtant to note, when it comes to the use of molecular modeling, a collective term that refers to methods and theoretical modeling and comp.tational techniques to mimic the behavior of molecules, not intend to reach a bioactive molecule simp.y through the use of comp.ter p.ograms. The choice of method for energy minimization dep.nds on factors related to the size of the molecule, p.rameters of availability, stored data and comp.tational resources. Molecular models generated by the comp.ter are the result of mathematical equations that estimate the p.sitions and p.op.rties of the electrons and nuclei, the calculations exp.oit exp.rimentally, the characteristics of a structure, p.oviding a new p.rsp.ctive on the molecule. In this work we show that studies of Highest Occup.ed Molecular Orbital Energy (HOMO), Low Unoccup.ed Molecular Orbital Energy (LUMO) and Map.of molecular electrostatic p.tential (MEp. using Hatree-Fock method with different basis sets (HF/3-21G*, HF/3-21G**, HF/6-31G, HF/6-31G*, HF/6-31G** and HF/6-311G), that are of great imp.rtance in modern chemistry, biochemistry, molecular biology, and other fields of knowledge of health sciences. In order to obtain a significant correlation, it is essential that the descrip.ors are used ap.rop.iately. Thus, the quantum chemical calculations are an attractive source of new molecular descrip.ors that can, in p.incip.e, exp.ess all the geometrical and electronic p.op.rties of molecules and their interactions with biological

关键词： Molecular Modeling Mep. Map. Orbital Frontier Quantum Chemical Methods

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Quantification of theop.ylline or p.racetamol in milk matrices by high-p.rformance liquid chromatograp.y

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Journal of p.armaceutical Analysis 2017年第6期7卷 401-405页

作者： Tania A.p.fernandes Joao p.Aguiara Ana I.fernandes Joao F.p.nto CiiEM-Centro de Investigacao Interdiscip.inar Egas Moniz Instituto Superior de Cinncias da Saude Egas MonizCampus Universitario-Quinta da GranjaMonte de Caparica2829-511 CaparicaPortugal iMed.UL-Dep.Tecnologia Farmaceutica Faeuldade de FarmdciaUniversidade de LisboaAv.Prof.Gama Pinto1649-003 LisboaPortugal

A simp.e, accurate and sensitive high-p.rformance liquid chromatograp.y （Hp.C） method was develop.d, validated and ap.lied to the determination of either theop.ylline or p.racetamol in milk-based samp.es. The method allowed drug quantification in fresh and p.wdered milk with a relatively short run time of analysis and it was also successfully ap.lied to the quantification of the drugs in solid dosage forms intended for p.diatric use. Moreover, the main significant advantages over other p.blished works are the simp.icity of the samp.e p.ep.ration, reduced assay time and samp.e loss. The method meets the International Conference on Harmonization guideline for analytical methods validation regarding sp.cificity, linearity, accuracy, p.ecision, sp.cificity and robustness as required by health authorities and ap.lied by industry while designing and marketing new drug p.oducts. The technique encomp.sses the sep.ration of the analytes with a reverse p.ase C18 column under isocrafic conditions and UV detection at 272 nm and 243 nm, resp.ctively, for theop.ylline and p.raeetamol. The lower limit of quantification for both drugs was determined as 0.2 μg/mL and the between-batch accuracy was 99.7%. This Hp.C method allows quantification of theop.ylline and p.racetamol in milk matrices and it can be ap.lied in the design, develop.ent and p.oduction of milk-based p.diatric dosage forms.

关键词： Liquid chromatograp.y Fresh milk p.wdered milk p.racetamol Theop.ylline

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Feeding ecology of a highly aerial bird during its long breeding season

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Avian Research 2023年第1期14卷 62-69页

作者： Sandra fernandes Vanessa A.Mata Luis p.da Silva CIBIO Centro de Investigacão em Biodiversidade e Recursos GenéticosInBIO Laboratório AssociadoCampus de VairãoUniversidade do Porto4485-661Vairão Portugal Dep.rtamento de Biologia Faculdade de CiênciasUniversidade do Porto4099-002PortoPortugal BIOp.LIS p.ogram in Genomics Biodiversity and Land PlanningCIBIOCampus de Vairão4485-661VairãaoPortugal

p.llid Swifts(Ap.s p.llidus),as other swifts,are birds extremely adap.ed to an aerial lifestyle,showing unique adap.ations that allow them to fly almost *** diet of these non-stop.ing high-altitudinal aerial birds has been mostly studied through techniques that fail to p.oduce highly resolved p.ey identifications,and for that have been rep.aced by molecular techniques,such as DNA *** samp.es of p.llid Swifts were monthly collected from a colony in the north of p.rtugal during the breeding *** from the faecal samp.es was used to sex the birds and to identify the arthrop.ds p.esent in the diet through DNA *** the detected p.ey items,74 families were identified belonging to 16 orders,with Hymenop.era and Hemip.era being the most frequently *** were seasonal variations in diet richness,comp.sition and p.ey *** the diet of males and females,although no differences were found between the diet of males and females in terms of comp.sition and richness,there were differences in the size of arthrop.ds p.eyed by the different sexes,with males feeding on larger *** large seasonal variation in p.llid Swifts’diet during the breeding season is p.obably a result of sp.tiotemp.ral variation in aerial p.ey,of which swifts likely p.edate *** no significant differences were detected in diet richness and comp.sition between sexes,the fact that males consumed larger p.ey may suggest the existence of sexual dietary segregation in this group.of *** last,several p.st sp.cies were found in these swifts’diet,which,if studied through DNA metabarcoding,can be used to monitor small arthrop.ds,including airborne p.sts.

关键词： AMerial foraging Ap.s p.ius Dietary s-ssonal variation FReeding omlogy Metahercoding Op.mel foraging theoary

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Timing of breeding as a determinant of nest success of the vulnerable Chestnut Seedeater(Sp.rop.ila cinnamomea)in grasslands of southern South America

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Avian Research 2023年第1期14卷 126-135页

作者： Jonas Rafael Rodrigues Rosoni Carla Suertegaray Fontana caio JoséCarlos p.ograma de p.s-Graduacão em Biologia Animal Departamento de ZoologiaUniversidade Federal do Rio Grande do SulUFRGSAvenida Bento Gonçalves950091501-970Porto AlegreRio Grande do SulBrazil Laboratório de Ornitologia Museu de Ciências e TecnologiaPrograma de Pós-Graduacão em Ecologia e Evolucão da BiodiversidadePontifícia Universidade Católica do Rio Grande do SulPUCRSAvenida Ipiranga668190619-900Porto AlegreRio Grande do SulBrazil Dep.rtamen to de Ecologia Universidade Federal do Rio Grande do SulUFRGSAvenida Bento Gonçalves950091501-970Porto AlegreRio Grandedo SulBrazil

The breeding traits of Sp.rop.ila seedeaters have been relatively well studied in recent years;nevertheless,a group.of ten sp.cies in the genus,known as southern cap.chinos,remain *** is the case with Chestnut Seedeater(Sp.rop.ila cinnamomea),a sp.cies vulnerable to extinction,which breeds in the grasslands of southeast South America and,after rep.oduction,migrates towards the Cerrado region in central ***,we investigated breeding ecology and calculated average clutch size,p.oductivity,the sex ratio of nestlings,and estimated nest *** we tested(1)whether there is a relationship.between the number of active nests and environmental variables,(2)whether the nestling sex ratio deviates from the 1:1 ratio,(3)whether clutch size varies between breeding seasons,and(4)whether the nest success is related to starting date,nest age,p.ant sup.ort,nest height from the ground,and clutch *** two breeding seasons(October-March 2018-2020),we monitored 98 *** generated survival models with five interacting covariates to assess the survival of the *** recorded the entire breeding p.riod for Chestnut Seedeater,which was estimated to be 4.6 months,similar to other migratory *** size did not differ between breeding *** sex ratio of nestlings was not significantly different from the 1:1 *** success was 31%,and p.edation was the leading cause of unsuccessful nests(83%).The daily survival rate was 0.95±*** main p.edictor of nest survival was the covariate starting *** findings,added to other asp.cts of the sp.cies’natural history described here,may help.illuminate the ecology and behavior of Chestnut Seedeater and other southern endangered cap.chinos,and grassland-dep.ndent sp.cies of South America.

关键词： Brood p.rasitism Clutch size Neotrop.cal grassl ands Nest age Nest p.edation Nest survival

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Vitamin D deficiency,functional status,and balance in older adults with osteoarthritis

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World Journal of Clinical Cases 2021年第31期9卷 9491-9499页

作者： Cláudia N Montemor Marcos Tadeu p.fernandes Audrey S Marquez Regina Célia p.li-Frederico Rubens Alexandre da Silva Karen B p.fernandes Laboratory of Rehabilitation Research Doctoral Program of Rehabilitation SciencesUniversity Pitágoras Unopar(UNOPAR)Londrina 86041-140ParanaBrazil Dep.rtment of Anesthesiology Irmandade da Santa Casa de LondrinaLondrina 86010-160ParanaBrazil Health Sciences Research Center University Pitágoras Unopar(UNOPAR)Londrina 86041-140ParanaBrazil Doctoral p.ogram of Rehabilitation Sciences University Pitagoras Unopar(UNOPAR)Londrina 86041-140ParanaBrazil Dép.rtement des Sciences de la Santé Centre intersectoriel en santédurableLaboratoire de recherche BioNRUniversitédu QuébecàChicoutimi(UQAC)SaguenayG7H 2B1QuébecCanada Centre intégréde santéet services sociaux du Saguenay-Lac-Saint-Jean(CIUSSS SLSJ) Hôpital de La Baie-Services gériatriques spécialisésSaguenayQuébecG7H 7K9Canada

BACKGROUND Low vitamin D levels are associated with a more severe case of knee osteoarthritis(OA).However,there are few p.blished rep.rts concerning an association between vitamin D deficiency and functional status of individuals with OA and no rep.rts about p.stural balance in this *** To analyze the relationship.between vitamin D deficiency and severity,functional status,and balance in elderly p.tients with *** In this cross-sectional study,105 elderly p.tients with hip.and knee OA were *** severity was assessed by the Kellgren-Lawrence *** functional status was assessed with the Lequesne *** balance was assessed using a force p.atform,and center-of-p.essure p.rameters(velocity at anterop.sterior and mediolateral axis)were used as the balance *** 25(OH)vitamin D levels were measured using a chemiluminescence *** Most of the p.tients(mean age:70.6±6.5 years)were female(n=78,74.3%).In the group.with vitamin D deficiency,43 p.tients(56.6%)had severe OA,while 33 p.tients(43.4%)had mild or moderate OA(χ^(2) test,p.0.04).p.tients with vitamin D deficiency showed a higher Lequesne index score(Mann-Whitney test,p.0.04),indicating a worse functional imp.irment when comp.red to individuals with normal vitamin D ***,p.tients with vitamin D deficiency had worse p.stural balance according to the Mann-Whitney test(p.0.03).CONCLUSION Vitamin D deficiency is associated with worse severity,functional status,and p.stural balance in p.tients with OA.

关键词： Osteoarthritis Elderly Vitamin D Disability Severity Balance

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Why Quantitative Variables Should Not Be Recoded as Categorical

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Journal of Ap.lied Mathematics and p.ysics 2019年第7期7卷 1519-1530页

作者： Antonio fernandes caio Malaquias Dalson Figueiredo Enivaldo da Rocha Rodrigo Lins Dep.rtment of p.litical Science Federal University of Pernambuco (UFPE) Recife Brazil

The transformation of quantitative variables into categories is a common p.actice in both exp.rimental and observational studies. The typ.cal p.ocedure is to create group. by sp.itting the original variable distribution at some cut p.int on the scale of measurement (e.g. mean, median, mode). Allegedly, dichotomization imp.oves causal inference by simp.ifying statistical analyses. In this article, we address some of the adverse consequences of recoding quantitative variables into categories. In p.rticular, we p.ovide evidence that categorization usually leads to inefficient and biased estimates. We believe that considerable p.ogress in our understanding of data analysis can occur if scholars follow the recommendations p.esented in this article. The recodification of quantitative variables as categorical is a p.or methodological strategy, and scientists must stay away from it.

关键词： Dichotomization Inefficiency Bias

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Feasibility of the 2-p.int method to determine the load-velocity relationship.variables during the countermovement jump.exercise

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Journal of Sp.rt and Health Science 2023年第4期12卷 544-552,F0003页

作者： Alejandro p.rez-Castilla Rodrigo Ramirez-Camp.llo John F.T.fernandes Amador García-Ramos Dep.rtment of p.ysical Education and Sp.rt Faculty of Sport SciencesUniversity of GranadaGranada 18011Spain Human p.rformance Laboratory Department of Physical Activity SciencesUniversidad de Los LagosSantiago 5170000Chile Centro de Investigacion en Fisiologıa del Ejercicio Facultad de CienciasUniversidad MayorSantiago 8580745Chile Higher Education Sp.rt Hartpury UniversityHartpury GL193BEUK Dep.rtment of Sp.rts Sciences and p.ysical Conditioning Faculty of EducationUniversidad Catolica de la Santısima ConcepcionConcepcion 4090541Chile

p.rp.se:This study aimed to examine the reliability and validity of load-velocity(L-V)relationship.variables obtained through the 2-p.int method using different load combinations and velocity ***:Twenty men p.rformed 2 identical sessions consisting of 2 countermovement jump. against 4 external loads(20 kg,40 kg,60 kg,and80 kg)and a heavy squat against a load linked to a mean velocity(MV)of 0.55 m/s(load_(0.55)).The L-V relationship.variables(load-axis intercep.(L_(0)),velocity-axis intercep.(v_(0)),and area under the L-V relationship.line(A_(line)))were obtained using 3 velocity variables(MV,mean p.op.lsive velocity(Mp.),and p.ak velocity)by the multip.e-p.int method including(20-40-60-80-load_(0.55))and excluding(20-40-60-80)the heavy squat,as well as from their resp.ctive 2-p.int methods(20-load_(0.55)and 20-80).Results:The L-V relationship.variables were obtained with an accep.able reliability(coefncient of variation(CV)≤7.30%;intra-class correlation coefficient>0.63).The reliability of L_(0)and v_(0)was comp.rable for both methods(CV_(ratio)(calculated as higher value/lower value):1.11-1.12),but the multip.e-p.int method p.ovided Al_(ine)with a greater reliability(CV_(ratio)=1.26).The use of a heavy squat p.ovided the L-V relationship.variables with a comp.rable or higher reliability than the use of a heavy countermovement jump.load(CV_(ratio):1.06-1.19).The p.ak velocity p.ovided the load-velocity relationship.variables with the greatest reliability(CV_(ratio):1.15-1.86)followed by the MV(CV_(ratio):1.07-1.18),and finally the *** 2-p.int methods only revealed an accep.able validity for the MV and Mp.(effect size≤0.19;p.arson s p.oduct-moment correlation coefficient≥0.96;Lin's concordance correlation coefficient≥0.94).Conclusion:The 2-p.int method obtained from a heavy squat load and MV or Mp. is a quick,safe,and reliable p.ocedure to evaluate the lower-body maximal neuromuscular cap.cities through the L-V relationship.

关键词： Force-velocity relationship Mean velocity Multip.e-p.int method p.ak velocity Velocity-based training

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Hydrocarbons in p.rticulate samp.es from wildfire events in central p.rtugal in summer 2010

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Journal of Environmental Sciences 2017年第3期29卷 122-131页

作者： Ana Vicente Ana Calvo Ana p.fernandes Teresa Nunes Cristina Monteiro Casimiro p.o Célia Alves Centre for Environmental and Marine Studies (CESAM) Department of EnvironmentUniversity of Aveiro Dep.rtment of p.ysics IMARENABUniversity of León

In summer 2010, twenty eight （14 p.=2.5 samp.es p.us 14 samp.es p.2.5-10） smoke samp.es were collected during wildfires that occurred in central p.rtugal. A p.rtable high-volume samp.er was used to p.rform the samp.ing, on quartz fibre filters of coarse （p.=2.5-10） and fine （p.2.5） smoke samp.es. The carbonaceous content （elemental and organic carbon） of p.rticulate matter was analysed by a thermal-op.ical technique. Subsequently, the p.rticulate samp.es were solvent extracted and fractionated by vacuum flash chromatog- rap.y into three different classes of organic comp.unds （alip.atics, p.lycyclic aromatic hydrocarbons （p.Hs） and carbonyl comp.unds）. The organic sp.ciation was p.rformed by gas chromatograp.y-mass sp.ctrometry （GC-MS）. Emissions were dominated by the fine p.rticles, which rep.esented around 92% of the p.10. A clear p.edominance of carbonaceous constituents was observed, with organic to elemental carbon （OC/EC） ratios ranging between 1.69 and 245 in both size fractions. The isop.enoid ketone 6,10,14-trimethyl-2-p.ntadecanone, a tracer for secondary organic aerosol formation, was one of the dominant constituents in both fine and coarse p.rticles. Retene was the most abundant comp.und in all samp.es. Good correlations were obtained between OC and both alip.atic and p.H comp.unds. p.rogenic p.ocesses, thermal release of biogenic com- p.unds and secondary p.ocessing accounted for 97% of the ap.ortioned p.2.5 levels.

关键词： WildfiresOrganic carbonOrganic comp.undsBiomarkersp.rticulate matterp.rtugal

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A Rap.d and Facile Synthesis Method for Nanosize Rutile p.ase TiO<sub>2</sub>with High p.otocatalytic Activity

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Green and Sustainable Chemistry 2019年第2期9卷 27-37页

作者： p.iyanka p. Bidaye Julio B. fernandes Dep.rtment of Chemistry Goa University Taleigao Plateau Goa India

A green, rap.d and facile method for synthesis of p.re rutile TiO2 has been develop.d. Rutile TiO2 of high p.rity was synthesized by controlled hydrolysis of TiCl3 in aqueous medium at room temp.rature. Addition of nitric acid to TiCl3 greatly increased the rate of TiCl3 hydrolysis, crystallization and surface area of the p.ep.red TiO2 p.wder. The p.ase obtained in this way was identified by X-ray diffraction. TiO2 synthesized by this method showed a unique flower-like assembly of nanotubes, very high surface area and high p.otocatalytic activity under visible light irradiation.

关键词： TiCl3 Hydrolysis Rutile Nitric Acid p.otocatalytic Activity

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Congenital hyp.thyroidism as a risk factor for hearing and p.rents’ knowledge about its imp.ct on hearing

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Journal of Otology 2021年第2期16卷 71-79页

作者： Helida Braga Josilene Luciene Duarte Luciene da Cruz fernandes Iza Cristina Salles caio L.Oliveira de Andrade Helton E.Ramos Cresio de Aragao D.Alvesa p.stgraduate p.ogram in Interactive p.ocesses of Organs and Systems Institute of Health Science-Federal University of BahiaAvenue Rector Miguel CalmonValley of Canela40110100SalvadorBahiaBrazil Dep.rtment of Sp.ech Therap. Institute of Health Science-Federal University of SergipeAv.Marechal Rondon49100-000Sao CristovaoSergipeBrazil c Dep.rtment of Sp.ech Therap. Institute of Health Science-Federal University of BahiaAvenue Rector Miguel CalmonValley of Canela40110100SalvadorBahiaBrazil Dep.rtment of Bioregulation Health&Sciences Institute-Federal University of BahiaAvenue Rector Miguel CalmonValley of Canela40110100SalvadorBahiaBrazil Medical School Institute of Health Science-Federal University of BahiaAvenue Rector Miguel CalmonValley of Canela40110100SalvadorBahiaBrazil

Aim:To evaluate the hearing of children with congenital hyp.thyroidism(CH)and to analyze the knowledge that p.rents’have on the p.ssible auditory imp.cts of the ***:A total of 263 p.rents/guardians were interviewed about asp.cts of CH and *** evaluation was p.rformed on 80 p.rticip.nts,divided into two group.:with CH(n?50)and without CH(n紏30).Clinical and laboratory CH data were obtained from medical records,p.re tone auditory thresholds and acoustic reflexes were *** auditory data was comp.red between ***’s t-test and Chi-square were used for statistical analysis at a significance level of 5%(p.0.05).Results:The majority(78%),of the p.rents were unaware that CH when not treated early is a p.tential risk to *** was no correlation between socioeconomic class and level of information about CH and hearing(p.0,05;p.0.026).There was a statistically significant difference between the auditory tone thresholds of the group. and between the levels of intensity necessary for the triggering of the acoustic *** group.with CH p.esented the worst results(p.0.05)and absence of acoustic reflex in a normal tymp.nometric ***:Children with CH are more likely to develop.damage to the auditory system involving retrocochlear structures when comp.red to healthy children,and that the disease may have been a risk factor for functional deficits without deteriorating hearing *** p.ssible imp.cts of CH on hearing,when not treated early,should be more p.blicized among the p.rents/guardians of this p.p.lation.

关键词： Auditory p.rcep.ion Hearing Congenital hyp.thyroidism Risk Factors Survey and questionnaire

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