2 documents found, page 1 of 1
Molecular fractionation with conjugate caps study of the interaction of the ana...
Marinho, Márcia Machado; Santos, Ricardo Pires dos; Bezerra, Eveline Matias; Costa, Roner Ferreira; Figueira, Ciro Siqueira; Martins, Alice Maria CostaObjective: The objective of this study was to use the molecular fractionation with conjugate caps (MFCC) method to elucidate the possible interaction mechanism of anacardic acid (AA) with the saturated alkyl chain (AA0) in the Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase (TcGAPHD) enzyme. Methods: Initially, the geometry optimization of the AA three-dimensional structure (with the pentadecyl chain...
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...