Water-soluble µ-oxo triruthenium compound of biological interest: H-bonds network and interaction with HSA.
PINHEIRO, Bruno Faria Abrantes; FERNANDES, Nathan Campos; CHAVES, Otávio Augusto; ELLENA, Javier; QUEIROZ, Mariana Santos de; TEDESCO, Antônio Cláudio; ARAUJO NETO, João Honorato; NIKOLAOU, Sofia.
PINHEIRO, Bruno Faria Abrantes; FERNANDES, Nathan Campos; CHAVES, Otávio Augusto; ELLENA, Javier; QUEIROZ, Mariana Santos de; TEDESCO, Antônio Cláudio; ARAUJO NETO, João Honorato; NIKOLAOU, Sofia.
Abstract: The water-soluble compound [Ru3O(CH3COO)6(4-ampy)3]Cl (1, 4- ampy=4-aminopyridine) was evaluated in terms of its biologically relevant properties. Compound 1 participates in a hydrogen bonding network which includes the NH2 substituents of the ancillary ligands, methanol molecules, the Cl- counter-ion, and a non-conventional hydrogen bond with the neighboring 4-ampy molecules? p-cloud, as determined by Xray measurements. One protonation equilibrium was observed at pH values below 2.3. Additionally, the compound exhibited a partition coefficient value of-0.86 (+-0.07), indicating that it is highly hydrophilic. At 37 0C and pH=7.4 (phosphate buffer), compound 1 shows moderate (Ksv=2.4 104 M?? 1) and spontaneous (?G=?? 26.4 kJmol?? 1) binding to human serum albumin (HSA) through ground-state association, which involves formation of hydrogen bonds (?H=- 35.7 kJmol-1 and, ?S=- 29.8 Jmol-1 K-1). Molecular docking calculations support the formation of hydrogen bonds between 1 and HSA, and suggest subdomain IIA (site I), which contains the Trp-214 residue, as the primary interactive pocket, in agreement with the experimental static fluorescence quenching mechanism. Furthermore, a preliminary assay reveals that 1 has low cytotoxicity towards human glioblastoma U87-MG cells.
@article={003194120,author = {PINHEIRO, Bruno Faria Abrantes; FERNANDES, Nathan Campos; CHAVES, Otávio Augusto; ELLENA, Javier; QUEIROZ, Mariana Santos de; TEDESCO, Antônio Cláudio; ARAUJO NETO, João Honorato; NIKOLAOU, Sofia.},title={Water-soluble µ-oxo triruthenium compound of biological interest: H-bonds network and interaction with HSA},journal={European Journal of Inorganic Chemistry},note={v. 27, n. 13, p. e202300617-1-e202300617-11},year={2024}}