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Search Results: 1 - 10 of 379867 matches for " José C. T. Carvalho "
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Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisinin  [PDF]
Cleydson B. R. dos Santos, Cleison C. Lobato, Josinete B. Vieira, Davi S. B. Brasil, Alaan U. Brito, Williams J. C. Macêdo, José Carlos T. Carvalho, José C. Pinheiro
Computational Molecular Bioscience (CMB) , 2013, DOI: 10.4236/cmb.2013.33009
Abstract: In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three main components, explaining 98.0539% of the total variance, for the geometrical parameters C3O13, O1O2C3, O13C12C12a, and O2C3O13C12. The DFT method (B3LYP) corresponded well with the experimental data in the hierarchical cluster analysis (HCA). The experimental and theoretical angles were analyzed by simple linear regression, and statistical parameters (correlation coefficients, significance, and predictability) were evaluated to determine the accuracy of the calculations. The statistical analysis exhibited a good correlation and high predictive power for the DFT (B3LYP) method in the 6-31G** basis set.
Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR  [PDF]
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
Computational Molecular Bioscience (CMB) , 2014, DOI: 10.4236/cmb.2014.41001
Abstract:
The central importance of quantum chemistry is to obtain solutions of the Schr?dinger equation for the accurate determination of the properties of atomic and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, using Self Consistent Field method (SCF). The application of quantum chemical methods in the study and planning of bioactive compounds has become a common practice nowadays. From the point of view of planning it is important to note, when it comes to the use of molecular modeling, a collective term that refers to methods and theoretical modeling and computational techniques to mimic the behavior of molecules, not intend to reach a bioactive molecule simply through the use of computer programs. The choice of method for energy minimization depends on factors related to the size of the molecule, parameters of availability, stored data and computational resources. Molecular models generated by the computer are the result of mathematical equations that estimate the positions and properties of the electrons and nuclei, the calculations exploit experimentally, the characteristics of a structure, providing a new perspective on the molecule. In this work we show that studies of Highest Occupied Molecular Orbital Energy (HOMO), Low Unoccupied Molecular Orbital Energy (LUMO) and Map of molecular electrostatic potential (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 importance 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 descriptors are used appropriately. Thus, the quantum chemical calculations are an attractive source of new molecular descriptors that can, in principle, express all the geometrical and electronic properties of molecules and their interactions with biological receptor.
Evaluation of reproductive toxicity of aqueous extract of the fruits from Caesalpinia ferrea Mart. in rats
Vera M. Peters,Síntia O. Souza,José C. T. Carvalho,Luciana V. Borges
Boletín Latinoamericano y del Caribe de Plantas Medicinales y Aromáticas , 2008,
Abstract: Caesalpinia ferrea Mart. (Caesalpinaceae) presenta un potencial terapéutico como anti-fúngico, anti-úlcera, antiinflamatorio, analgésico, y anti-neoplásico. En el presente artículo, la toxicidad de C. ferrea fue evaluada después de la administración a las ratas durante el período de implantación del blastocisto (5 a 7 día de embarazo). Treinta ratas Wistar inseminadas fueron aleatoriamente distribuídas en dos grupos: control y tratado y fueron alimentadas a través de una sonda con 0.5 mL de agua destilada y 300 mg/kg de extracto de C. ferrea, diluído en 0.5 mL de agua destilada, respectivamente. La toxicidad maternal se evaluó indirectamente a través de: el peso del cuerpo, consumo de comida e ingestión de agua, actividad locomotora, piloerección, diarrea, sangramiento vaginal, peso de los hígados y ri ones y muertes. En el décimo quinto día de embarazo las ratas fueron sacrificadas, cuando los fetos y placentas fueron removidos y pesados. El número de los cuerpos luteos, implantaciones, la reabsorción, y fetos muertos y vivos fueron anotados. Se calculó el índice de implantación y la proporción de reabsorción. Ninguna de las variables analizadas mostró diferencias significativas. En la dosis administrada en el modelo experimental usado, C. ferrea no parece ser tóxico a la madre ni interferir con la implantación del blastocisto.
Effect of Artemisia annua L. leaves essential oil and ethanol extract on behavioral assays
Perazzo, Fabio F.;Lima, Leonardo M.;Maistro, Edson Luis;Carvalho, Jo?o E.;Rehder, Vera L. G.;Carvalho, José C. T.;
Revista Brasileira de Farmacognosia , 2008, DOI: 10.1590/S0102-695X2008000500008
Abstract: artemisia annua has been used as a traditional plant for the treatment of malaria and fever in china because of the presence of its active compound, artemisinin. the present study evaluated the central activity of the essential oil and the crude ethanol extract of a. annua l. in animals as a part of a psychopharmacological screening of this plant. the extract was prepared in ethanol (aee) and the essential oil (aeo) obtained by hydrodistillation, both with fresh leaves. induced immobility, the forced swimming test (fst) and the open-field test (oft) are well-known animal models to study drug-induced depression. the administration of a. annua essential oil or crude ethanol extract increased the immobility time in the fst and decreased other activities (ambulation, exploration, rearing and grooming) in the oft in animals. both aeo and aee prolonged pentobarbital-induced sleep as well, but the essential oil had a marked effect. observing these results, it is possible to suggest that a. annua crude ethanol extract and essential oil could act as depressors on the central nervous system (cns).
Leguminosa no controle integrado de plantas daninhas para aumentar a produtividade da laranja-'Pêra'
CARVALHO JOSé EDUARDO B. DE,SOUZA LUCIANO DA S.,CALDAS RANULFO C.,ANTAS PALLOMMA EMMANUELA U. T.
Revista Brasileira de Fruticultura , 2002,
Abstract: Objetivou-se avaliar a produtividade da laranja-'Pêra', em dois ecossistemas, considerando dois diferentes manejos de solo para o controle integrado de plantas daninhas. O experimento foi instalado nos municípios de Rio Real e Concei o do Almeida, Bahia, no período de 1994 a 1999, em área total de 6000 m2, em cada local. O manejo utilizado pelo produtor constou de três capinas manuais nas linhas de plantio e três gradagens nas entrelinhas, enquanto o manejo proposto utilizou como cobertura vegetal o feij o-de-porco (Canavalia ensiformes L.), nas entrelinhas do pomar, associado a uma subsolagem. O controle químico das plantas daninhas nas linhas do pomar foi realizado duas vezes ao ano com glifosate. O manejo proposto apresentou melhores resultados em rela o ao manejo do produtor nos dois municípios para todos os parametros analisados: peso do fruto, número de frutos por planta e produtividade. Em Concei o do Almeida, o sistema proposto foi 56,8% mais produtivo que o do produtor e, em Rio Real, 64,9%.
Efeito da administra??o de cogumelo tibetano, um consórcio microbiano, sobre a peristalse intestinal em ratos
Cardoso, Luiz G.V.;Schneedorf, José M.;Fiorini, Jo?o E.;Oliveira, Bianca R. de;Carvalho, José C.T.;
Revista Brasileira de Farmacognosia , 2005, DOI: 10.1590/S0102-695X2005000300009
Abstract: the tibetan mushroom (ct) is a probiotic beverage fermented by a big group of bacteria and yeasts, some of which of well-known anti-bacterial activity, immunomodulatory, pro-digestive and to aid of the intestinal peristalsis. in this sense, this work had the aim of evaluating the possible action of the suspension produced by ct on the peristalsis intestinal of rats. animal groups weighing 200 ± 20 g were used (wistar rats (male, n = 6/group)). the different groups were treated v.o. for 15 days (1,5 ml/animal of 24h fermented of ct in continuously cultured into molasses solutions (50 g/l)), and the other groups treated with distilled water (1,5 ml/animal). after 15 days the animals were maintained in fast for 24h, and treated with suspension ct (1,5 ml/animal/v.o), distilled water (control, 1,5ml/animal/v.o), acetylcholine (1mg/kg/s.c) and atropine (1mg/kg/i.m). after 30 min, the animals received a suspension of active coal 10% (0,1 ml/10g, v.o), after the euthanasia, excision of the portion of the pylorus to the beginning of the cecum, and determination of the distance traveled by the coal. the administration of the ct suspension increased the intestinal peristalsis in 68,7% and the other treatments presented the following percentages: atropine 20,2%, acetylcholine 78,7% and control 42,9% (p < 0,05, anova followed by tukey-kramer test). those results showed that the ct suspension stimulated the peristalsis in the animals, what suggests a positive effect in the digestion and alimentary absorption for the microbial consortium.
Mirídios neotropicais: CCLV: descri??es de cinco espécies novas e revalida??o de Monalonion decoratum Monte (Hemiptera)
Carvalho, José C. M.;
Revista Brasileira de Zoologia , 1985, DOI: 10.1590/S0101-81751985000400002
Abstract: five new species of miridae (hemiptera) are described: englemania peruana, from tingo maria; peru; pycnoderes venezuelanus, from biscucuy, venezuela; euchilochoris bolivarianus, from chapare, bolivia, guacatal in venezuela and santa inez in ecuador; neoneella minuscula, from águas vermelhas, minas gerais, brazil; and neofurius quichuanus, from tingo maria, peru. monalonion decoratum monte, 1942, is revalidated. illustration of the habitus and male genitalia of these taxa are included.
Mirídeos neotropicais: CCLI: descri??es de três espécies novas de Minasmiris carvalho (Hemiptera)
Carvalho, José C. M.;
Revista Brasileira de Zoologia , 1985, DOI: 10.1590/S0101-81751985000400001
Abstract: three new species of minasmiris carvalho (hemiptera, miridae), from south america, are described: m. peruanus, sp. n., from peru; m. maldonadoi, sp. n., from colombia; and m. argentinus, sp. n., from argentina. illustrations of the habitus, male genitalia and dorsal view of head are included.
Mirídeos neotropicais, CCCXXXIV: novas espécies de Deraeocapsus e de cilapíneos (Hemiptera)
Carvalho, José C. M.;
Revista Brasileira de Zoologia , 1990, DOI: 10.1590/S0101-81751990000400005
Abstract: the author describe a new species of deraeocapsus knight, 1921 and three of cylapinae kirkaldy, 1903. as follows: deraeocapsus panamensis n. sp.. fortuna, panamá; amapacylapus englemani n. sp., canal zone, panamá; cylapocerus rondoniensis n. sp., rondonia, brasil; and peltidocylapus tapirapensis n. sp.. mato grosso, brasil figures of habitus are included.
Anti-inflammatory and antinociceptive activities of Euterpe oleracea Mart., Arecaceae, oil
Favacho, Hugo A. S.;Oliveira, Bianca R.;Santos, Kelem C.;Medeiros, Benedito J. L.;Sousa, Pergentino J. C.;Perazzo, Fabio F.;Carvalho, José Carlos T.;
Revista Brasileira de Farmacognosia , 2011, DOI: 10.1590/S0102-695X2011005000007
Abstract: the oil of the fruits of euterpe oleracea mart., arecaceae (oeo), was evaluated in models of inflammation and hyperalgesia in vivo to study its effects on these conditions. the experimental models contained the writhing test in mice, rat paw edema, granuloma test in rats, vascular permeability in rats, cell migration to the peritoneal cavity in rats and ear erythema induced by croton oil in mice. doses of 500, 1000 and 1500 mg/kg of oeo were administered orally. the observed number of writhes was inhibited by 33.67, 45.88 and 55.58%, respectively. oeo produced a dose-dependent effect, with linear correlation coefficient r=0.99 (y=0.0219x+23.133), and the median effective dose found was 1226.8 mg/kg. the oral administration of 1226.8 mg/kg of oeo inhibited carrageenan-induced edema by 29.18% (p<0.05) when compared to the control group. the daily administration of oeo for six days inhibited the formation of granulomatous tissue by 36.66% (p<0.01). in ear erythema induced by croton oil, oeo presented a significant inhibition (37.9%). in the vascular permeability test, treatment with oeo decreased the response to histamine, inhibiting vascular permeability by 54.16%. in carrageenan-induced peritonitis, oeo reduced the number of neutrophils migrating compared to the control group by 80.14%. these results suggested that oeo has anti-inflammatory and antinociceptive activities, probably of peripheral origin and linked to prostaglandin biosynthesis inhibition.
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