title: Atypical calcium coordination number: Physicochemical study, cytotoxicity, DFT calculations and in silico pharmacokinetic characteristics of calcium caffeates.
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.
authors.affiliation: Institute of Inorganic Chemistry, University of Technology, Wroclaw, Poland. gabriela.maciejewsksa@pwr.wroc.pl
authors.forename: Gabriela
authors.initials: G
authors.lastname: Maciejewska
authors.forename: Wiktor
authors.initials: W
authors.lastname: Zierkiewicz
authors.forename: Anna
authors.initials: A
authors.lastname: Adach
authors.forename: Maria
authors.initials: M
authors.lastname: Kopacz
authors.forename: Iwona
authors.initials: I
authors.lastname: Zapała
authors.forename: Ireneusz
authors.initials: I
authors.lastname: Bulik
authors.forename: Maria
authors.initials: M
authors.lastname: Cieślak-Golonka
authors.forename: Tomasz
authors.initials: T
authors.lastname: Grabowski
authors.forename: Joanna
authors.initials: J
authors.lastname: Wietrzyk
mesh_terms: 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
chemical_list: D000970:Antineoplastic Agents; D000975:Antioxidants; D002109:Caffeic Acids; D002614:Chelating Agents; D008024:Ligands; D009942:Organometallic Compounds; D002118:Calcium