Navegando por Assunto "Docagem molecular"

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Acesso aberto (Open Access)
Atividade anticolinesterásica dos óleos essenciais e componentes majoritários de Piper spp e Aniba canelilla e docagem molecular do 1-nitro-2-feniletano
(Universidade Federal do Pará, 2013-05-28) SILVA, Nayla Nunes dos Santos; ANDRADE, Eloisa Helena de Aguiar; http://lattes.cnpq.br/3827055876022373; MAIA, José Guilherme Soares; http://lattes.cnpq.br/1034534634988402
Currently, Alzheimer's disease (AD) is considered a significant public health problem worldwide and the major complication of the disease is the deficit of cholinergic neuron activity, a fact that can be reversed and/or mitigated by raising levels of the neurotransmitter acetylcholine (ACh). The most effective way to increase the available amount of acetylcholine is the inhibition of the acetylcholinesterase enzyme (AChE). In the search for new natural cholinesterasic inhibitors, the essential oils and major components of five aromatic plants occurring in the Amazon region were investigated using the AChE inhibition test by direct bioautography. The oils and major components were obtained from Aniba canelilla (1-nitro-2-phenylethane), P. aduncum (dillapiole), P. callosum (safrole), P. divaricatum (methyleugenol) and P. marginatum (safrole+3,4-methylenedioxipropiophenone). The oils of A. canelilla and P. aduncum showed enzyme inhibition zone in amounts of 0.01 ng and 1ng, respectively. The oil of P.marginatum showed weak activity (~ 100 ng) and the oils of P. callosum and P. divaricatum were inactive. Among the major constituents, who showed activity are the phenylpropanoids 1-nitro-2-phenylethane, isolated from the oil of A. canelilla, and safrole and elemicin, isolated from the oil of P. callosum, which inhibited the AChE in amounts of 0.01, 1000 to 1000 ng, respectively. The results indicate that the oil of A. canelilla and 1-nitro-2-phenylethane inhibited AChE in the same proportion as the pattern physostigmine. The molecular docking study was added to the experimental results, showing that the nitro group of 1-nitro-2-phenylethane can establish hydrogen bonds with the hydroxyl group of the serine residue existing in the catalytic AChE molecule, suggesting that the electronegative character of 1-nitro-2-phenylethane may be responsible for this strong chemical interaction.
Acesso aberto (Open Access)
Interações de carvão ativado, fármacos e libidibia ferrea contra o vírus SARS-COV-2
(Universidade Federal do Pará, 2021-08-25) ARAÚJO, Herica Daniele Costa; CHAVES NETO, Antonio Maia de Jesus; http://lattes.cnpq.br/3507474637884699; https://orcid.org/0000-0002-9730-3512
The high rates of infection and mortality from Severe Acute Respiratory Syndrome (SARS-CoV-2) or COVID-19 infection has caused severe socio-economic impacts worldwide. Transmission basically occurs through contact with bodily fluids. In the airways, by spraying droplets and/or aerosols suspended in the environment and/or deposited on surfaces. The effectiveness of using effective masks to contain contagion is a necessity. The present work evaluated the adsorption capacity of filters containing activated carbon and modified activated carbon during nanofiltration in masks with greater efficiency. The possible interactions between Spike (S) and membrane (M) proteins with activated carbon oxygen non-modified and activated carbon oxygen modified were evaluated by docking and molecular dynamics. Autodock Vina 4.2.6 and AMBER 16 software were used in the simulations. Results of the formed ligand-receptor complexes had the affinity energy, the root mean-square deviation (RMSD) and the Gibbs free energy of binding evaluated. Activated carbon oxygen modified showed greater spontaneity in protein interactions. And, another front to combat the coronavirus was addressed in this work: the treatment of the infected, as evaluations of the inhibitory action of the active principles of retroviral drugs known in the literature, as well as new compounds from the Brazilian Amazon flora were docked with proteins S, M and envelope (E). Three drugs (Colchicine, Nafamostat and Selinexor) and three compounds originated from Libidibia ferrea or Caesalpinia ferrea (Elagic Acid, Pauferrol A and Sitosterol) interacted as ligands. And, after docking, the most favorable affinity energies of the active sites established between ligands and receptors were graphically demonstrated. The docking was carried out through the SwissDock server. The interactions of the ligands Pauferrol A and Colchicine on the proteins contained in the viral surface were highlighted.
Acesso aberto (Open Access)
Interações de ftalocianinas de Co, Cu e não metálicas com estruturas externas de SARS-CoV-2 utilizando docking e dinâmica molecular
(Universidade Federal do Pará, 2021-12-22) ALENCAR, Wilson Luna Machado; CHAVES NETO, Antonio Maia de Jesus; http://lattes.cnpq.br/3507474637884699; https://orcid.org/0000-0002-9730-3512
Acesso aberto (Open Access)
Obtenção e avaliação dos extratos e óleos de canela e cipó d’ alho e aplicação em filmes biodegradáveis: estudo experimental e teórico
(Universidade Federal do Pará, 2022-08-30) NASCIMENTO, Fabiana Cristina de Araújo; BRASIL, Davi do Socorro Barros; http://lattes.cnpq.br/0931007460545219; https://orcid.org/0000-0002-1461-7306; JOELE, Maria Regina Sarkis Peixoto; http://lattes.cnpq.br/2618640380469195; https://orcid.org/0000-0001-5442-0615
Various spices such as dried fruits and food grains are prone to contamination by filamentous fungi, such as the species Aspergillus Niger, increasing the risk of ingestion of mycotoxins by the population. The production of biodegradable films added to extracts and essential oils can give the same antifungal properties. Thus, this study aimed to develop biodegradable films based on cassava starch with addition of extracts and oils of cinnamon and garlic vine and evaluate its efficiency against the fungus Aspergillus Niger. The ethanol and aqueous extracts were obtained by Soxlet extraction and maceration, respectively, while the oils were obtained by hydrodistillation. To identify the major compounds of the extracts and oils, NMR and Gas Chromatography analyzes were performed. These compounds identified were selected as ligands before the enzyme glucose oxidase produced by the fungus for the theoretical study through Molecular Docking. The extracts and oils were evaluated in antifungal diffusion tests in discs and wells, respectively. The biodegradable films were prepared with extract and oils of cinnamon and garlic vine that showed better performance in antifungal tests. All the elaborated films were evaluated in the antifungal test by means of the technique of diffusion in discs. In the theoretical study through Molecular Docking, all the ligands present in the extracts and oils showed hydrogen bonds with the key amino acid residues of the enzyme glucose oxidase being Histidine (His 559 A), Threonine (Thr 110 A) and Arginine (Arg 512 A). In the antifungal tests, the ethanolic extract of the plant species garlic vine showed a higher inhibition halo of 15mm at a concentration of 20mg/ml while the antifungal tests for oils, at volumes of 1 µl; 5 µl and 10 µl revealed the formation of inhibition halos of 25mm; 28mm and 30mm for cinnamon oil. While, in the film with the oil of the vine of garlic, the inhibition of the germination of said fungus occurred during 9 days of experiment. The antifungal tests of the films revealed that the films with surfactant containing garlic vine oil did not present sporulation halos and neither mycelial growth on films 1 and 2 during the 48h of the experiment, inhibition of the growth of the fungus through the films.