title: Molecular interactions of hemoglobin with resveratrol: potential protective antioxidant role and metabolic adaptations of the erythrocyte.
abstract: This article reports the role of resveratrol in the erythrocyte as a result of its interaction with hemoglobin and describes the effect of this interaction on the metabolism, the redox state, and the release of ATP. The drug crosses the erythrocyte membrane and binds to hemoglobin, altering its modulation and the release of ATP. Our study correlates the variation of the phosphorylation balance induced by resveratrol with the change in the intracellular concentration of ATP and with the decrease in ATP release from red blood cell and the consequent paracrine alteration on the vascular epithelium. Molecular docking calculations indicate larger specificity of binding for oxy-hemoglobin that correlates well with the stabilization of the R-quaternary structure and with the functional modulation of resveratrol on the protein. Finally, we locate a putative binding site at the central cavity of hemoglobin and characterize its key interacting residues with the drug. Computational results support the assumption that resveratrol may act as a protector agent against oxidative protein damage by interacting with hemoglobin.
authors.forename: Ester
authors.initials: E
authors.lastname: Tellone
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: De Rosa
authors.forename: Davide
authors.initials: D
authors.lastname: Pirolli
authors.forename: Annamaria
authors.initials: A
authors.lastname: Russo
authors.forename: Bruno
authors.initials: B
authors.lastname: Giardina
authors.forename: Antonio
authors.initials: A
authors.lastname: Galtieri
authors.forename: Silvana
authors.initials: S
authors.lastname: Ficarra
mesh_terms: D000975:Antioxidants / Q000737:chemistry / Q000378:metabolism*; D004912:Erythrocytes / Q000737:chemistry / Q000378:metabolism*; D006454:Hemoglobins / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D015227:Lipid Peroxidation; D008958:Models, Molecular; D000077185:Resveratrol; D013267:Stilbenes / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000975:Antioxidants; D006454:Hemoglobins; D013267:Stilbenes; D000077185:Resveratrol