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  • Title: Atypical calcium coordination number: Physicochemical study, cytotoxicity, DFT calculations and in silico pharmacokinetic characteristics of calcium caffeates.
    Author: Maciejewska G, Zierkiewicz W, Adach A, Kopacz M, Zapała I, Bulik I, Cieślak-Golonka M, Grabowski T, Wietrzyk J.
    Journal: J Inorg Biochem; 2009 Sep; 103(9):1189-95. PubMed ID: 19631988.
    Abstract:
    Two complexes of calcium ions containing monodeprotonated caffeate ligands were synthesized and physicochemically (IR, FIR, NMR, thermal analysis) and theoretically (DFT and pharmacokinetical parameters) characterized. [Ca(C(9)H(7)O(4))(2)].2H(2)O 1a and [Ca(C(9)H(7)O(4))(2)].2H(2)O KNO(3)1b are compounds with unusual four coordinate calcium ion containing the ligand coordinated to the metal ion through two carboxylic groups arranged with tetrahedrally-like mode (CaO(4)). Two water molecules are outside the first coordination sphere bound non-equivalently to the ligand through a net of hydrogen bonding. The compounds were found to be cytotoxically inactive. Finally, in silico parameters predict the potential application of the compound as a supplement and/or drug.
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