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Molecules 2019, 24(6), 1050;

Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study

Department of Biotechnology, Chemistry and Pharmacy, University of Siena, Via Aldo Moro 2, 53100 Siena, Italy
Centre for Colloid and Surface Science (CSGI), University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italy
National Interuniversity Consortium of Materials Science and Technology (INSTM), Via G. Giusti 9, 50121 Firenze, Italy
Operative Unit, University of Siena, Campo Verde, Calabria, 53100 Siena, Italy
Authors to whom correspondence should be addressed.
Academic Editor: Arduino A. Mangoni
Received: 27 February 2019 / Revised: 14 March 2019 / Accepted: 15 March 2019 / Published: 17 March 2019
(This article belongs to the Special Issue Anti-Inflammatory and Anti-Allergy Agents in Medicinal Chemistry-II)
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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. View Full-Text
Keywords: NMR spectroscopy; 1H-NMR; metal ion recognition index; paramagnetic systems; piroxicam; copper(II) NMR spectroscopy; 1H-NMR; metal ion recognition index; paramagnetic systems; piroxicam; copper(II)

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Bonechi, C.; Donati, A.; Tamasi, G.; Pardini, A.; Volpi, V.; Leone, G.; Consumi, M.; Magnani, A.; Rossi, C. Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study. Molecules 2019, 24, 1050.

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