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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...
Date: 2019
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Origin: Oasisbr