Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study

Ledesma‐Olvera, Lydia Gabriela; Agacino-Valdés, Esther; Gómez‐Balderas, Rodolfo

doi:10.1007/s00214-016-1996-4

Cited by 5 publications

(4 citation statements)

References 45 publications

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“…Equation (21) presents two terms, the first term can be neglected if the equilibrium constant of the complex, K eq , is higher than 1 × 10 2 . However, a higher value of K eq for the complex was previously reported [52,53].…”

Section: Resultsmentioning

confidence: 65%

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Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study

et al. 2019

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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.

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Section: Resultsmentioning

confidence: 65%

“…We also explored the applicability of equations (19) and (20) to the Cu(II)-Piroxicam system. On the basis of previous studies on the Cu(II)-Piroxicam complex in solution [50,52,53] and on Cu(II)-Piroxicam crystal structure (Figure 3, [49]), we assumed the prevalence of the Cu(II)(Pix) 2 complex in solution.…”

Section: Resultsmentioning

confidence: 99%

Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study

et al. 2019

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“…In computational chemistry, it is always a challenge to compute the binding energy of the metal complexes as well as determine the stability constants by density functional theory (DFT) or machine-learning models [5][6][7][8][9][10][11][12][13][14][15]. There is a large variety of DFT methods, and for this reason, general methods are rare to compute stability constants for a wide range of complexes.…”

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confidence: 99%

First principle determination of stability constants of metal complexes by cellmetry method

Purgel,

Schuur

2023

Int J of Quantum Chemistry

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The stability constants of 81 metal complexes were calculated using the newly‐developed method which was previously used for determining pK values of acid–base dissociation constants by plane wave functions. Fifteen metal ions and 36 ligands were chosen, and a wide range of the complexes was studied to calculate the logK and logß stability constants. The large variety of geometries and coordination modes allowed us to see the limitation of the method. In some cases, good agreements could be found with the experimental data with an accuracy of .5–1 unit. Results howed that for smaller structural changes, the stability constants can be calculated easily by using the determined parameters. For larger structural differences, rough estimations by 2–4 logK units can be conducted. Correlations could be found among the data which can help further studies as well as aid in the prediction of some unknown complexes. The pK of a hexaaqua metal complex was determined as well.

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“…Highly photosensitizing properties, exhibited by the metabolic product of piroxicam in the biological system has been reported [7]. Moreover, DFT study for stability contants of Cu-Piroxicam complexes have been reported by Ledesma et al, 2016 [8]. Meloxicam and piroxicam complexes with Os and Ru have also been recently studied by Aman et al, 2017 [9].…”

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confidence: 99%

Synthesis and Structural Studies of Bismuth-piroxicam Complex

Kanwal¹,

Imran²,

Iqbal³

et al. 2018

Rev. Chim.

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Piroxicam [4-hydroxy-2-methyl-N-2-(pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide] is an effective antiinflammatory analgesic drug. In the present work, piroxicam has been chemically modified into its bismuth complex by reacting it with bismuth nitrate at ambient conditions and optimized stoichiometric ratio. The synthesis of the complex has been monitored by TLC and characterized well by Fourier Transform Infrared (FTIR), UV-Vis, ICP, TGA, XRD and SEM. The luminescent behavior of this complex has also been studied which determined its photoluminescent property.

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Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study

Cited by 5 publications

References 45 publications

Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study

Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study

First principle determination of stability constants of metal complexes by cellmetry method

Synthesis and Structural Studies of Bismuth-piroxicam Complex

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