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1.
Phytochem Anal ; 2020 Jan 24.
Artigo em Inglês | MEDLINE | ID: mdl-31981276

RESUMO

INTRODUCTION: Minor plant constituents are difficult to identify due to the challenging isolation and acquiring of reliable spectral data. Essential oils abound in such minor constituents that might be of high importance for their (e.g. olfactory) properties. The presence of new minor constituents is usually inferred from gas chromatography mass spectrometry (GC-MS) analyses that provide only a mass spectrum and retention data, which are insufficient to allow a positive identification. OBJECTIVE: To identify a minor unknown constituent of the essential oil of Achillea abrotanoides (Vis.) Vis. (Asteraceae). METHODOLOGY: The application of chemical transformations (oxidation and reduction) performed directly on crude essential-oil samples, followed by preparative chromatography and detailed spectral analysis, to identify a new longipinane ketone from the mentioned sample. RESULTS: GC-MS analyses of the essential oil revealed, among other constituents, the presence of a known rare longipinane alcohol (α-longipinen-7ß-ol) representing 2.5% of the total GC-peak areas, and a related unidentified oxygenated sesquiterpene (3.8%). Interpretation of their mass spectra led to an assumption that the unidentified one could represent α-longipinen-7-one. Oxidation of the entire essential-oil sample by pyridinium chlorochromate confirmed the assumed relationship among the compounds and gave a simplified enriched mixture containing the ketone (ca. 16%). A straightforward chromatographic separation of the ketone was followed by corroboration of its structure by nuclear magnetic resonance (NMR) (one- and two-dimensional), infrared (IR) and MS. CONCLUSIONS: The complementing use of chemical transformations of crude essential oils, chromatographic separations, and detailed spectral analysis could have a more general application in the identification of new natural products.

2.
Artigo em Inglês | MEDLINE | ID: mdl-31846190

RESUMO

Formamidinium (FA) lead iodide perovskite materials feature promising photovoltaic performances and superior thermal stabilities. However, conversion of the perovskite α-FAPbI3 phase to the thermodynamically stable yet photovoltaically inactive δ-FAPbI3 phase compromises the photovoltaic performance. A strategy is presented to address this challenge by using low-dimensional hybrid perovskite materials comprising guaninium (G) organic spacer layers that act as stabilizers of the three-dimensional α-FAPbI3 phase. The underlying mode of interaction at the atomic level is unraveled by means of solid-state nuclear magnetic resonance spectroscopy, X-ray crystallography, transmission electron microscopy, molecular dynamics simulations, and DFT calculations. Low-dimensional-phase-containing hybrid FAPbI3 perovskite solar cells are obtained with improved performance and enhanced long-term stability.

3.
J Am Chem Soc ; 141(44): 17659-17669, 2019 Nov 06.
Artigo em Inglês | MEDLINE | ID: mdl-31593456

RESUMO

Chemical doping of inorganic-organic hybrid perovskites is an effective way of improving the performance and operational stability of perovskite solar cells (PSCs). Here we use 5-ammonium valeric acid iodide (AVAI) to chemically stabilize the structure of α-FAPbI3. Using solid-state MAS NMR, we demonstrate the atomic-level interaction between the molecular modulator and the perovskite lattice and propose a structural model of the stabilized three-dimensional structure, further aided by density functional theory (DFT) calculations. We find that one-step deposition of the perovskite in the presence of AVAI produces highly crystalline films with large, micrometer-sized grains and enhanced charge-carrier lifetimes, as probed by transient absorption spectroscopy. As a result, we achieve greatly enhanced solar cell performance for the optimized AVA-based devices with a maximum power conversion efficiency (PCE) of 18.94%. The devices retain 90% of the initial efficiency after 300 h under continuous white light illumination and maximum-power point-tracking measurement.

4.
Food Chem Toxicol ; 133: 110794, 2019 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-31473339

RESUMO

Despite being renowned for its volatiles, the data on the toxicity of the essential oil of lemon balm (Melissa officinalis L., Lamiaceae) is rather limited compared to its solvent/water-soluble extractibles. In this study, the aerial parts essential oil of M. officinalis, with over 130 constituents identified herein, 26 of which detected for the first time, was investigated for acute oral toxicity in BALB/c mice. The oil, composed of predominantly monoterpene aldehydes, citronellal (21.2-21.8%), neral (17.8-18.4%), and geranial (22.9-23.5%), which were assayed in parallel with the oil in some tests, induced significant changes in animal behavior, as well as altered biochemical parameters reflecting liver and kidney functions. Different pathological changes in the stomach, duodenum, liver, and kidneys were detected when the oil was administered in doses higher than 1 g kg-1. A depletion in the liver/kidney antioxidant capacities and an increased rate of lipid peroxidation was noted for animals treated with lemon balm oil. The calculated value of the oral LD50 in BALB/c mice (2.57 g kg-1) infers that the essential oil is only moderately toxic.


Assuntos
Melissa/química , Óleos Voláteis/toxicidade , Óleos Vegetais/toxicidade , Administração Oral , Aldeídos/metabolismo , Animais , Artemia/efeitos dos fármacos , Sistema Digestório/efeitos dos fármacos , Sistema Digestório/patologia , Feminino , Glutationa/metabolismo , Rim/efeitos dos fármacos , Rim/patologia , Dose Letal Mediana , Peroxidação de Lipídeos/efeitos dos fármacos , Malondialdeído/metabolismo , Camundongos Endogâmicos BALB C , Óleos Voláteis/administração & dosagem , Óleos Voláteis/análise , Peroxidase/metabolismo , Componentes Aéreos da Planta/química , Óleos Vegetais/administração & dosagem , Óleos Vegetais/análise
5.
J Phys Chem Lett ; 10(13): 3543-3549, 2019 Jul 05.
Artigo em Inglês | MEDLINE | ID: mdl-31194558

RESUMO

5-Ammonium valeric acid (AVA) is a frequently used additive in the preparation of lead halide perovskites. However, its microscopic role as passivating, cross-linking, or templating agent is far from clear. In this work, we provide density functional theory-based structural models for the Ruddlesden-Popper (RP) phases of AVA2(CH3NH3) n-1Pb nI3 n+1 for n = 1, 2, and 3 and validate with experimental data on polycrystalline samples for n = 1. The structural and electronic properties of the AVA-based RP phases are compared to the ones of other linker families. In contrast to aromatic and aliphatic spacers without additional functional groups, the RP phases of AVA are characterized by the formation of a regular and stable H-bonding network between the carbonyl head groups of adjacent AVA molecules in opposite layers. Because of these additional interactions, the penetration depth of the organic layer into the perovskite sheet is reduced with direct consequences for its crystalline phase. The possibility of forming strong interlinker hydrogen bonds may lead to an enhanced thermal stability.

6.
J Nat Prod ; 82(7): 1874-1885, 2019 Jul 26.
Artigo em Inglês | MEDLINE | ID: mdl-31241943

RESUMO

Structural elucidation of a new triquinane sesquiterpenoid, presilphiperfolane-7α,8α-diol, 1a, isolated from Pulicaria vulgaris, was accomplished by combining solvent-induced removal of chemical shift degeneracy and computational (DFT-GIAO) prediction of NMR spectra with the analysis of 1H NMR splitting patterns. In addition to extensive NMR experiments (in 10 different solvents), MS, and FTIR, the identity of 1a was also confirmed by chemical transformations. The applied approach can facilitate structural elucidation of organic molecules and decrease the probability of an erroneous identification, permitting an unambiguous stereochemical elucidation and full NMR assignment. The pharmacological/toxicological profile of 1a was evaluated in several different models.

7.
Chem Biodivers ; 16(7): e1900153, 2019 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-31063673

RESUMO

Some carnation species (Dianthus spp., Caryophyllaceae) exhibit a strong resistance to drought stress that is connected with the increased surface wax formation. Wax composition is unknown for the majority of Dianthus spp. Herein, mass spectral and gas chromatographic data, in combination with synthesis and chemical transformations (transesterification and synthesis of dimethyl disulfide adducts), enabled the identification of 151 constituents of diethyl-ether washings of fresh flowers of Dianthus cruentus Griseb. from Serbia. The flower wax contained, along with the dominant ubiquitous long-chain n-alkanes, homologous series of n- and branched (iso- and anteiso-) long-chain hexyl alkanoates/alkenoates and alkyl/alkenyl benzoates. The branching position in the mentioned hexyl esters was probed by synthesis of esters of three isomeric hexanols that were spectrally characterized (1 H- and 13 C-NMR, IR, MS). The washings also contained long-chain (Z)- and (E)-alkenes (C23 -C35 ) with several different double bond regiochemistries. Fifty-five of these constituents (eight hexyl esters, two benzoates, and forty-five alkenes) were detected for the first time in Plantae, while ten of these represent completely new compounds. The rare occurrence of these wax constituents makes them possible chemotaxonomic markers of this particular Dianthus sp.


Assuntos
Caryophyllaceae/química , Éter/análise , Flores/química , Alcenos/análise , Benzoatos/análise , Cromatografia Gasosa-Espectrometria de Massas , Estrutura Molecular
8.
Phys Chem Chem Phys ; 20(40): 25693-25700, 2018 Oct 17.
Artigo em Inglês | MEDLINE | ID: mdl-30280172

RESUMO

The effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites were investigated using ab initio molecular dynamics simulations. It was generally found that band gap variations due to effects of thermal disorder are the largest in materials with the smallest lattice constant. The factors that may lead to departure from this trend include the degree of rotational and translational motion of the organic cation and the strength of its dipole. It was found that the contribution of the flexible organic part to the band gap variations is considerably smaller than the contribution of the inorganic part of the material. The results of our simulations indicate that band gap variations in halide perovskites fall within the range exhibited in inorganic semiconductors.

9.
Vojnosanit Pregl ; 74(1): 51-3, 2017 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-29350891

RESUMO

Background/Aim: Fitmore® hip stem belongs to the group of short stem prostheses with the metaphysar stabilization, with its shape and form that protects the bone mass in the greater trochanter region and the distal part of the femur. The aim of this paper was to present the early postoperative results in patients with implanted Fitmore® hip stem and point out some of the advantages. Methods: A series of 10 patients with implanted Fitmore® hip stem, was included in this study. The average age of the patients was 54.5 (48­65) years. There were 5 women and 5 men. The total monitoring time was 16 months. To rate the condition of the hip joint we used The Western Ontario and Mc Master Universities Arthritis Index (WOMAC) score. We also monitored the degree of hip pain, hip flexion, heterotopic ossification and indentation in the stem of the prosthesis. Results: After 12 months of monitoring 9 (90%) of the patients had no pain in the thigh region, and only 1 (10%) experienced mild pain. The hip flexion rose from the average 89° to postoperative 114°. WOMAC score rose as well, from 49 to 94 average points. Indentation in the stem was registered 3 months after the operation in 2 (20%) of the patients ­ in one of the patients the indentation was 3 mm and in the other patient 5 mm. After the 16-month monitoring, the results were excellent. The monitoring period was short though it should be continued and the results should be presented after 5 and then after 10 years. Conclusion: Early results of the implantation Fitmore stem showed good bone ingrowth with excellent functional result.


Assuntos
Artroplastia de Quadril/instrumentação , Articulação do Quadril/cirurgia , Prótese de Quadril , Idoso , Artroplastia de Quadril/efeitos adversos , Fenômenos Biomecânicos , Avaliação da Deficiência , Feminino , Articulação do Quadril/diagnóstico por imagem , Articulação do Quadril/fisiopatologia , Humanos , Masculino , Pessoa de Meia-Idade , Complicações Pós-Operatórias/etiologia , Desenho de Prótese , Amplitude de Movimento Articular , Recuperação de Função Fisiológica , Fatores de Tempo , Resultado do Tratamento
10.
Nat Prod Commun ; 12(1): 115-118, 2017 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-30549842

RESUMO

Detailed GC and GC/MS analyses of essential-oil samples obtained by hydrodistillation of Morus alba L. and M nigra L. leaves (four samples) allowed the identification of 131 constituents representing 95.1 - 96.4% of the total GC peak areas. The most abundant compounds classes were alkanes, diterpenoids, carotenoid-derived compounds and fatty acid-related constituents with trans-phytol (7.9 - 71.2%), (E,E)-geranyl linalool (0.2 - 8.0%), (Z)-bovolide (8.1/) and n-chain alkanes (in total, 17.5 - 52.4%) as the major constituents of the analyzed samples. In general, there were only quantitative differences noted between M nigra essential oils from fresh and dry leaves. The most discernable changes included a variation in the content of the major constituents (e.g. the relative amount of trans-phytol and the total amount of alkanes decreased by 5.8% and ≈ 2%, respectively, while that of (E,E)-geranyl linalool increased by 7.8%). On the other hand, the composition of M. alba essential oil was much more significantly affected by the drying process. The highest quantitative differences were noted for trans-phytol, geranyl acetone, and all isomers of 4,6,8-megastigmatrien-3-one. Also, a rare plant metabolite, (Z)-bovolide, characteristic of leaf senescence, was only identified (8.1%) in the essential oil of M alba dried leaves.


Assuntos
Morus/química , Óleos Voláteis/química , Folhas de Planta/química , Dessecação , Cromatografia Gasosa-Espectrometria de Massas
11.
Vojnosanit Pregl ; 72(2): 181-4, 2015 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-25831912

RESUMO

INTRODUCTION: Most scapular fractures are caused by high-impact blunt injuries, often as the result of motor vehicle accidents, fall from height, etc. In 80% to 90% of cases, scapula fractures are associated with multiple injuries (clavicle fracture, rib fractures, humeral fracture, pulmonary injury, brachial plexus injury). CASE REPORT: We presented scapular fracture in a 27-years-old male who had sustained a work-related injury when a ground soil brick machine pressed him. Fracture line was identified on radiotherapy and computed tomography scan from the distal scapular angle enclosing scapular neck. The whole lateral part of the scapula was dislocated laterally from the scapular body. Scapular fracture was treated operatively. The posterior approach was used for reposition, while for fixation after reposition we used two Blunt clamps. We presented functional outcome 22 years after the injury and the surgical treatment. The patient can perform all physical activities, still works, and there is no need to remove the ostheosynthetic material as it causes no discomfort nor problems. The strength of the shoulder muscles is estimated as physician as the grade 5. CONCLUSION: Displaced intra- articular fractures of the scapula should be treated operatively, with open reduction and internal fixation.


Assuntos
Fraturas Ósseas/cirurgia , Escápula/cirurgia , Luxação do Ombro/cirurgia , Adulto , Seguimentos , Fixação Interna de Fraturas , Fraturas Ósseas/diagnóstico por imagem , Humanos , Masculino , Avaliação de Resultados da Assistência ao Paciente , Radiografia , Escápula/diagnóstico por imagem , Escápula/lesões , Luxação do Ombro/diagnóstico por imagem , Fatores de Tempo
12.
Food Chem Toxicol ; 80: 114-129, 2015 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-25765752

RESUMO

Herein we report on the comprehensive chemical analysis of the essential oils obtained from above- and underground parts of a previously unreported chemotype of Achillea falcata L. (Asteraceae) and, for the first time, on the biological/toxicological profile of its dominant/newly discovered volatile metabolites. Detailed spectral analyses, in combination with chemical synthesis and theoretical study, of selected constituents, enabled the identification of trans-sabinol and its esters - the formate, tiglate (new compounds), acetate, butanoate, isobutanoate, 2-methylbutanoate and 3-methylbutanoate - in both aerial and underground parts of A. falcata. Evaluation of acute toxicity in Artemia salina model, in vitro and in silico (molecular docking) evaluation of acetylcholinesterase inhibitory activity and in vivo (mice) evaluation of antinociceptive activity (hot plate, tail immersion and acetylcholine-induced abdominal writhing tests) of trans-sabinol and its esters suggested that they may interact with different targets in crustacean/mammalian organisms. Alongside moderate acute toxicity (LD50 (48 h) = 0.03-0.26 mmol/L), the tested compounds exert influence on both the peripheral and central nervous systems (in the hot plate test, trans-sabinyl tiglate, at 50 mg/kg, produced a 140% baseline increase 15 min after the treatment) and to moderately inhibit acetylcholinesterase (at the concentration of 20 µg/mL, these compounds caused a reduction of acetylcholinesterase activity up to 40%).


Assuntos
Achillea/química , Óleos Vegetais/toxicidade , Terpenos/toxicidade , Inibidores da Colinesterase/química , Inibidores da Colinesterase/farmacologia , Modelos Moleculares , Estrutura Molecular , Óleos Vegetais/química , Terpenos/química
13.
Vojnosanit Pregl ; 72(11): 1004-9, 2015 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-26731975

RESUMO

BACKGROUND/AIM: Arthrosis of the hip is the most common cause of a hip joint disorders. The aim of this study was to present our experience in the application of a safe surgical dislocation of the hip in patients with minor morphological changes in the hip joint, which, through the mechanism of femoroacetabular impingement, cause damage to the acetabular labrum and adjacent cartilage as an early sign of the hip arthrosis. METHODS: We have operated 51 patients with different morphological bone changes in the hip area and resultant soft tissue damage of the acetabular labrum and its adjacent cartilage. Surgical technique that we applied in this group of patients, was. adapted to our needs and capabilities and it was minimaly modified compared to the original procedure. RESULTS: The surgical technique presented in this paper, proved to be a good method of treatment of bone and soft tissue pathomorphological changes of the hip in patients with femoroacetabular impingement. We had no cases with avascular necrosis of the femoral head, and two patients had nonunion of the greater trochanter, 9 patients developed paraarticular ossification, without subjective symptoms, while 3 patients suffered from postoperative pain in the groin during more energetic physical activities. CONCLUSION: Utilization of our partly modified surgical technique of controlled and safe dislocation of the hip can solve all the bone and soft tissue problems in patients with femoroacetibular impingement to stop already developed osteoarthritis of the hip or to prevent mild form of it.


Assuntos
Impacto Femoroacetabular/cirurgia , Procedimentos Ortopédicos/métodos , Adulto , Feminino , Humanos , Masculino , Pessoa de Meia-Idade , Complicações Pós-Operatórias , Resultado do Tratamento
14.
Vojnosanit Pregl ; 72(12): 1132-5, 2015 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-26898040

RESUMO

INTRODUCTION: Minimal bone changes in the acetabulum and/or proximal femur, through mechanism known as femoroacetabular impingement, during flexion, adduction and internal rotation lead to early contact between femoral head-neck junction and acetabular brim, in anterosuperior region. Each additional pathological substrate which further decreases specified clearance provokes earlier onset of femoroacetabular impingement symptoms. CASE REPORT: We presented a 20-year-old male patient with groin pain, limping, positive impingement test, radiological signs of mixed form of femoroacetabular impingement and unrecognized chronic hypertrophic synovitis with earlier development of clinical hip symptoms than it has been expected. Open surgery of the left hip was done. Two years after the surgery, patient was asymptomatic, painless, and free of motion, with stable x-rays. CONCLUSION: Hypertrophic synovial tissue further reduces the distance between the femoral head-neck junction and the acetabulum, leading to the earlier onset of femoroacetabular impingement symptoms. Surgical treatment is the method of choice.


Assuntos
Impacto Femoroacetabular/diagnóstico , Articulação do Quadril , Sinovite/diagnóstico , Fenômenos Biomecânicos , Impacto Femoroacetabular/diagnóstico por imagem , Impacto Femoroacetabular/fisiopatologia , Impacto Femoroacetabular/cirurgia , Articulação do Quadril/diagnóstico por imagem , Articulação do Quadril/fisiopatologia , Articulação do Quadril/cirurgia , Humanos , Masculino , Radiografia , Recuperação de Função Fisiológica , Sinovite/diagnóstico por imagem , Sinovite/fisiopatologia , Sinovite/cirurgia , Fatores de Tempo , Resultado do Tratamento , Adulto Jovem
15.
Phys Chem Chem Phys ; 16(47): 25950-8, 2014 Dec 21.
Artigo em Inglês | MEDLINE | ID: mdl-25358087

RESUMO

The effects of thermal disorder on the electronic properties of crystalline polymers were investigated. Atomic configurations of the material were obtained using classical Monte Carlo simulations at room temperature, while electronic structure calculations were performed using the density functional theory based charge patching method and the overlapping fragment method. We investigated two different stable configurations of crystalline poly(3-hexylthiophene) (P3HT) and calculated the density of electronic states and the wave function localisation. We found that the effect of disorder in side chains is more pronounced in the more stable configuration of P3HT than in the other one due to the larger conformational freedom of side chains. The results show that disorder in main chains has a strong effect on the electronic structure and leads to the localisation of the wave functions of the highest states in the valence band, similar to localisation that occurs in amorphous polymers. The presence of such states is one possible origin of thermally activated electrical transport in ordered polymers at room temperature.

16.
Chem Biodivers ; 11(9): 1330-53, 2014 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-25238075

RESUMO

The possible applicability of (un)targeted metabolomics (volatile metabolites) for revealing taxonomic/evolutionary relationships among Senecio L. species (Asteraceae; tribe Senecioneae) was explored. Essential-oil compositional data of selected Senecio/Senecioneae/Asteraceae taxa (93 samples in total) were mutually compared by means of multivariate statistical analysis (MVA), i.e., agglomerative hierarchical clustering and principal component analysis. The MVA input data set included the very first compositional data on the essential oil extracted from the aerial parts of S. viscosus L. as well as on four different Serbian populations of S. vernalis Waldst. & Kit. (oils from aerial parts and roots; eight samples in total). This metabolomic screening of Senecio/Senecioneae/Asteraceae species (herein presented results and data from the literature) pointed to short-chain alk-1-enes (e.g., oct-1-ene, non-1-ene, and undec-1-ene), with up to now restricted general occurrence in Plantae, as characteristic chemotaxonomic markers/targets for future metabolomic studies of Senecio/Senecioneae taxa. The MVA additionally showed that the evolution of the terpene metabolism (volatile mono- and sesquiterpenoids) within the Asteraceae tribe Senecioneae was not genera specific. However, the MVA did confirm plant-organ specific production/accumulation of volatiles within S. vernalis and suggested the existence of at least two volatile chemotypes for this species.


Assuntos
Metabolômica , Óleos Voláteis/metabolismo , Senécio/metabolismo , Cromatografia Gasosa-Espectrometria de Massas , Sondas Moleculares , Senécio/classificação , Especificidade da Espécie
17.
Srp Arh Celok Lek ; 142(5-6): 325-9, 2014.
Artigo em Inglês | MEDLINE | ID: mdl-25033589

RESUMO

INTRODUCTION: Surgical treatment is the treatment of choice in patients with symptoms and radiological signs of femoroacetabular impingement. OBJECTIVE: Our experience and early results of surgical treatment of patients with signs of femoroacetabular impingement and early hip osteoarthritis are reported. METHODS: The results of treatment of 21 patients aged 23-54 years with different types of femoroacetabular impingement are presented. Safe open surgical dislocation of the hip was performed in all patients. Before and after surgery, the WOMAC score was performed, clinical and radiographic data of the operated hips were evaluated and t-tests were used for statistical analyzes of data. RESULTS: The WOMAC score improved from 70.5 points (range 56.3 to 89.8 points) to 90.3 points (range 70.3 to 100 points) at one year of follow-up (p < 0.0001), anterior impingement test was negative in all operated cases, average hip internal rotation improved significantly, no complications were found, except trochanteric nonunion at the site of osteotomy, which was reaffixed. CONCLUSION: Postoperative results have shown that the surgical approach to treating patients with femoroacetabular impingement is the method of choice. Three operated patients, with advanced osteoarthritis of the hip, had to be converted to total hip replacement.


Assuntos
Impacto Femoroacetabular/cirurgia , Adulto , Artroplastia de Quadril/efeitos adversos , Artroplastia de Quadril/estatística & dados numéricos , Feminino , Impacto Femoroacetabular/epidemiologia , Fêmur/cirurgia , Seguimentos , Articulação do Quadril/fisiologia , Articulação do Quadril/cirurgia , Humanos , Masculino , Pessoa de Meia-Idade , Osteotomia/efeitos adversos , Osteotomia/estatística & dados numéricos , Complicações Pós-Operatórias/epidemiologia , Amplitude de Movimento Articular , Resultado do Tratamento , Adulto Jovem
18.
Srp Arh Celok Lek ; 142(3-4): 178-83, 2014.
Artigo em Inglês | MEDLINE | ID: mdl-24839772

RESUMO

INTRODUCTION: Femoral neck axis plotting is of great significance in measuring parameters that define femoral head-neck junction sphericity in the group of patients with the femoroacetabular impingement. Literature methods of femoral neck axis determination have weaknesses associated with the risk of obtaining inaccurate values of certain parameters. OBJECTIVE: Method of plotting of the femoral neck axis by two parallel lines that belong to the medial quarter of the femoral neck is proposed. Method was tested on the anatomic specimens and the respec tive radiograms. METHODS: A total of 31 anatomic specimens of the proximal femur and respective radiographs were used, on which three axes of the femoral neck were plotted; accordingly, alpha angle value was determined and tested with corresponding parametric tests, with the measurement error of less than 5% and the strength of the applied tests of 80%. RESULTS: Alpha angle values obtained by plotting femoral neck axis using the literature and methods we have proposed were not significantly different in our series, and, in more than a half of the specimens, the two axes overlapped each other. CONCLUSION: The advantage of the proposed method does not depend on the position of the femoral head rotation center in relation to the femoral neck, which favors proposed method for measuring the angles of femoral head sphericity in patients with the femoral head translation. Disadvantage of the study is a small sample size for valid conclusions about the applicability of this method in clinical practice.


Assuntos
Pesos e Medidas Corporais/métodos , Cabeça do Fêmur/anatomia & histologia , Colo do Fêmur/anatomia & histologia , Adulto , Idoso , Pesos e Medidas Corporais/normas , Cadáver , Feminino , Impacto Femoroacetabular/patologia , Impacto Femoroacetabular/fisiopatologia , Fêmur/anatomia & histologia , Cabeça do Fêmur/patologia , Colo do Fêmur/patologia , Articulação do Quadril/anatomia & histologia , Articulação do Quadril/patologia , Articulação do Quadril/fisiologia , Humanos , Masculino , Pessoa de Meia-Idade , Amplitude de Movimento Articular
19.
Mol Divers ; 18(3): 497-510, 2014 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-24623385

RESUMO

A library of 16 2-substituted methyl acetoacetates containing ferrocenyl or phenyl units was designed to disclose differences in the antimicrobial activity of ferrocene-containing compounds and their phenyl analogs. Two methyl acetoacetates, whose structures do not contain an aromatic nucleus, were also included in order to probe the inherent activity of the scaffold itself. The acetoacetates were synthesized (low-to-good yields) and fully characterized by spectral (MS, IR, UV-Vis, 1D and 2D NMR) and electrochemical (cyclic voltammetry) techniques. Single-crystal X-ray analysis has been performed for methyl 2-acetyl-2-(ferrocenylmethyl)-5-methylhex-4-enoate. All compounds have demonstrated in vitro antimicrobial activity against six bacterial (three Gram-positive and three Gram-negative) and two fungal strains with minimal inhibitory concentration values of 0.0050-20.6 µmol mL(-1). The most active compound was 2-acetyl-2-(ferrocenylmethyl)-4-methylpent-4-enoate whose activity was comparable to that of nystatin against the yeast Candida albicans. Agglomerative hierarchical clustering statistical analysis of the antimicrobial assay data demonstrated that ferrocene-containing compounds have statistically different and greater antimicrobial activity when compared to their phenyl analogs.


Assuntos
Acetoacetatos/síntese química , Acetoacetatos/farmacologia , Anti-Infecciosos/síntese química , Anti-Infecciosos/farmacologia , Descoberta de Drogas , Compostos Ferrosos/química , Acetoacetatos/química , Anti-Infecciosos/química , Bactérias/efeitos dos fármacos , Candida albicans/efeitos dos fármacos , Técnicas de Química Sintética , Metalocenos
20.
EXCLI J ; 13: 938-53, 2014.
Artigo em Inglês | MEDLINE | ID: mdl-26417313

RESUMO

The antioxidative, antimicrobial and antibiofilm potentials of acetone, ethyl acetate and methanol extracts of lichen species Platismatia glauca and Pseudevernia furfuracea were evaluated. The phytochemical analysis by GC, GC/MS and NMR revealed caperatic acid, atraric acid, atranorin and chloroatranorin as the predominant compounds in Platismatia glauca. Atraric acid, olivetoric acid, atranorin and chloroatranorin were the major constituents in Pseudevernia furfuracea. The strong antioxidant capacities of the Platismatia glauca and Pseudevernia furfuracea extracts were assessed by their total phenolic and flavonoid contents and DPPH scavenging activities. The methanol extracts of both species exhibited the strongest antioxidant activities with the highest IC50 value for Pseudevernia furfuracea (95.33 µg/mL). The lichen extracts demonstrated important antibacterial activities against 11 bacterial strains with detectable MIC values from 0.08 mg/mL to 2.5 mg/mL for Platismatia glauca and from 0.005 mg/mL to 2.5 mg/mL for Pseudevernia furfuracea. While the antibacterial activities of Pseudevernia furfuracea were solvent-independent, the acetone and ethyl acetate extracts of Platismatia glauca showed higher antibacterial activities compared to its methanol extract. The methanol extracts of both species demonstrated significant antifungal activities against 9 fungal strains with detectable MIC values from 0.04 mg/mL to 2.5 mg/mL. The best antifungal activities were determined against Candida species in Pseudevernia furfuracea extracts with remarkable MIC values which were lower than the MIC values of the positive contol fluconazole. The acetone and ethyl acetate extracts of Platismatia glauca showed better antibiofilm activities on Staphylococcus aureus and Proteus mirabilis with BIC value at 0.63 mg/mL then its methanol extract. On the other hand, the methanol extract of Pseudevernia furfuracea was more potent with BIC value at 1.25 mg/mL on Staphylococcus aureus and 0.63 mg/mL on Proteus mirabilis compared to other types of extracts. Our study indicates a possible use of lichens Platismatia glauca and Pseudevernia furfuracea as natural antioxidants and preservatives in food, pharmaceutical and cosmetic industry.

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