Atypical calcium coordination number: Physicochemical study, cytotoxicity, DFT calculations and in silico pharmacokinetic characteristics of calcium caffeates.
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.
Maciejewska
Gabriela
G
Institute of Inorganic Chemistry, University of Technology, Wroclaw, Poland. gabriela.maciejewsksa@pwr.wroc.pl
Zierkiewicz
Wiktor
W
Adach
Anna
A
Kopacz
Maria
M
Zapała
Iwona
I
Bulik
Ireneusz
I
Cieślak-Golonka
Maria
M
Grabowski
Tomasz
T
Wietrzyk
Joanna
J
D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry* / Q000493:pharmacokinetics / Q000494:pharmacology; D000975:Antioxidants / Q000737:chemistry* / Q000633:toxicity; D002109:Caffeic Acids / Q000737:chemistry*; D002118:Calcium / Q000737:chemistry*; D002152:Calorimetry, Differential Scanning; D045744:Cell Line, Tumor; D049109:Cell Proliferation; D002614:Chelating Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D015195:Drug Design; D004354:Drug Screening Assays, Antitumor; D018922:HL-60 Cells; D006801:Humans; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry* / Q000493:pharmacokinetics / Q000494:pharmacology; D013054:Spectrophotometry, Atomic; D017550:Spectroscopy, Fourier Transform Infrared; D013818:Thermogravimetry; D014961:X-Ray Diffraction
D000970:Antineoplastic Agents; D000975:Antioxidants; D002109:Caffeic Acids; D002614:Chelating Agents; D008024:Ligands; D009942:Organometallic Compounds; D002118:Calcium