Comprehensive Speciation and Computational Study of Cu²⁺ and Zn²⁺ Complexation with O-Phosphorylethanolamine and O-Phosphorylcholine in Aqueous Solution.

ABSTRACT: An extensive study on the interactions between O-phosphorylethanolamine (PEA) and O-phosphorylcholine (PPC), Cu²⁺ and Zn²⁺, is thoroughly described. The formation constants were determined at different temperatures (15 ≤ t/°C ≤ 37) and ionic strengths (0.15 ≤ I/mol L^-1 ≤ 0.97) by potentiometric titrations. For the Zn²⁺-PEA/-PPC systems, speciation models were also confirmed by ¹H NMR titrations at t = 25 °C and I = 0.15 mol L^-1 in NaCl. Sequestering abilities were calculated under different temperatures and physiological conditions. Density Functional Theory (DFT) calculations along with enhanced sampling of the conformational space were performed aimed to better elucidate the Cu²⁺-, Zn²⁺- PEA/PPC molec

SUBMITTER: Carnamucio F 

PROVIDER: S-EPMC12525833 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature