Interactions of a Ruthenium-Ketoprofen Compound with Human Serum Albumin and DNA: Insights from Spectrophotometric Titrations and Molecular Docking Calculations

Autor(es)

Sarmento, Caroline O. ^[1] ; Pinheiro, Bruno F. A. ^[1] ; Abrahao, Josielle ^[2] ; Chaves, Otavio A. ^[3] ; Moreira, Mariete B. ^[4] ; Nikolaou, Sofia ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Lab Atividade Biol & Quim Supramol Compostos Coor, Dept Quim, Av Bandeirantes 3900, BR-14040901 Ribeirao Preto, SP - Brazil

^[2] Univ Estadual Maringa UEM, Dept Bioquim, BR-87020900 Maringa, PR - Brazil

^[3] Univ Coimbra, Dept Quim, Ctr Quim Coimbra, Rua Larga S-N, P-3004535 Coimbra - Portugal

^[4] Univ Estadual Londrina UEL, Dept Quim, BR-86051990 Londrina, PR - Brazil

• Tipo de documento: Artigo Científico
• Fonte: CHEMISTRYSELECT; v. 7, n. 4 JAN 27 2022.
• Citações Web of Science: 0

Resumo

The compound {[}Ru2O(keto)(2)(py)(6)](PF6)(2), keto=ketoprofen and py=pyridine, interacts with calf thymus-DNA with K-b=1.08x10(4) M-1. It efficiently quenches HSA fluorescence in different temperatures, with Ksv values in the 10(4)-10(5) M-1 range, both by dynamic and static mechanisms. The data provided by the double logarithmic and van't Hoff approximations indicated a moderate (K-b approximate to 10(4) M-1) and spontaneous (Delta G<0) interaction, being enthalpically driven (Delta H=-27.1 kJ mol(-1) and Delta S=-5.3 J mol(-1) K-1). Molecular docking calculations confirmed that the binuclear compound interacts with HSA more strongly than with DNA. The occurrence of a high contribution from electrostatic forces was observed, fully consistent with the bicationic nature of {[}Ru2O(keto)(2)(py)(6)](PF6)(2). The molecular docking results also revealed that the interaction occurs in an external subdomain, explaining the lack of significant conformational changes in the protein, as probed by circular dichroism spectra. (AU)

• Processo FAPESP: 18/18060-3 - Uso de estruturas supramoleculares inorgânicas com vistas ao desenvolvimento de moléculas funcionais e liberação controlada de espécies bioativas
• Beneficiário: Sofia Nikolaou
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 19/04173-3 - Avaliação do composto [Ru3O(CH3COO)6(4-ampy)3]CH3COO como potencial candidato a metalofármaco
• Beneficiário: Bruno Faria Abrantes Pinheiro
• Modalidade de apoio: Bolsas no Brasil - Iniciação Científica