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

Author(s)

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

Affiliation

^[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

• Document type: Journal article
• Source: CHEMISTRYSELECT; v. 7, n. 4 JAN 27 2022.
• Web of Science Citations: 0

Abstract

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)

• FAPESP's process: 18/18060-3 - Use of inorganic supramolecular structures for the development of functional molecules and controlled release of bioactive species
• Grantee: Sofia Nikolaou
• Support Opportunities: Regular Research Grants
• FAPESP's process: 19/04173-3 - Evaluation of the compound [Ru3O(CH3COO)6(4-ampy) 3]CH3COO as a potential candidate for metallopharmaceutical
• Grantee: Bruno Faria Abrantes Pinheiro
• Support Opportunities: Scholarships in Brazil - Scientific Initiation