Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study

• Main Authors: Claudia Bonechi, Alessandro Donati, Gabriella Tamasi, Alessio Pardini, Vanessa Volpi, Gemma Leone, Marco Consumi, Agnese Magnani, Claudio Rossi
• Format: Article
• Language: English
• Published: MDPI AG 2019-03-01
• Series: Molecules
• Subjects: NMR spectroscopy; 1H-NMR; metal ion recognition index; paramagnetic systems; piroxicam; copper(II)
• Online Access: http://www.mdpi.com/1420-3049/24/6/1050

In this study, we developed and validated a new proposed parameter quantifying the interaction strength between natural and/or synthetic molecules with paramagnetic metal ions. The Metal ion Recognition Index, Miri, is a quantitative parameter to describe the proton environment and to define their involvement in the inner and/or outer sphere of the paramagnetic metal ion. The method is based on the analysis of NMR proton spin-lattice relaxation rates of a specific ligand in both the diamagnetic and paramagnetic conditions. The proposed procedure is also useful to calculate the ligand proton spin-lattice relaxation rate in the paramagnetic bound conditions, which is typically very difficult to determine experimentally. Miri was used to compare the ligand proton involvement toward different paramagnetic species, in particular the Copper(II)-Piroxicam system. Copper(II)-Piroxicam complex is one of the most active anti-inflammatory and anti-arthritic species. Miri provides an opportunity to improve our knowledge of metal-ligand complexes that play a fundamental role in bioinorganic interactions.