Navegando por Assunto "Molecular docking"

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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