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

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• 作者：Lydia G. Ledesma-Olvera ; Esther Agacino-Valdés…
• 关键词：Cu(II) ; piroxicam ; Theoretical stability constants ; Solvent effects ; Anti ; inflammatory
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：135
• 期：10
• 全文大小：1,309 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234
• 卷排序：135

文摘

Knowledge of coordination modes of metal and pharmaceuticals are crucial for gaining understanding of the chemical mechanisms underlying their biological activity, in particular for systems where there is a synergism based on the fact that complexes can provide enhanced activity of the drug with fewer side effects. Quantum chemistry calculations represent a unique and complementary approach to experimental methods to understand the thermodynamics of reactions in terms of structural details of the participating species. Here, the coordination modes between Cu(II) and piroxicam and their stability constants were studied, by means of DFT molecular modeling, in gas phase and in solution (water and ethanol) at the RevTPSS/def-SVP and (SMD- and CPCM-RevTPSS)/def-SVP levels of theory, respectively. Octahedral bidentate geometries are found to be the more stable, likely due to the chelate effect. Thermodynamic results on the stability of the formed complexes revealed that complexation is favored in ethanol. The calculated logK_s with the (SMD-RevTPSS)/def-SVP level of theory are in better agreement to the experimental values than (CPCM-RevTPSS)/def-SVP results.