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Quantum molecular modelling of ibuprofen bound to human serum albumin
Dantas, Diego de Sousa; Oliveira, Jonas Ivan Nobre; Lima Neto, José Xavier de; Costa, Roner Ferreira da; Bezerra, Eveline MatiasThe binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites ar...
Estudo de sensibilidade do modelo Brams às variações dos parâmetros de superfíc...
Costa, Roner Ferreira daIn this work a numeric experiment was accomplished with the model BRAMS (Brazilian Regional Atmospheric Modeling System) with the purpose of studying the changes in the surface variables due to the variations of the surface parameters as soil moisture and the vegetation class in the Northeast of Brazil which are input in BRAMS. They were made three simulations, the first (simulation control) it was initialized ...
Bioquímica quântica das estatinas, aspirina e anti-hipertensivos
Costa, Roner Ferreira daCardiovascular diseases (CVDs) comprise a large spectrum of heart and blood vessels (arteries and veins) diseases, among which include coronary artery disease, heart attack, angina, acute coronary syndrome, aortic aneurysm, cardiac arrhythmias, heart failure and rheumatic heart disease. Among the major drugs used to treat CVDs are: (i) Statins, which act by inhibiting 3-hidroxy-3-methylglutaryl coenzyme A (HMG-...