New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, antioxidant and in vitro cytotoxicity studies.

Author(s) Vadhana, K.T.Priya; Parveen, S.; Ushadevi, B.; Selvakumar, R.; Sangeetha, S.; Vairam, S.
Journal Acta Crystallogr C Struct Chem
Date Published 2019 Aug 01

A new set of differently hydrated barium and strontium squarates, namely poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium] monohydrate], {[Ba(CO)(HO)]·HO} (1), poly[[diaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)strontium] monohydrate], {[Sr(CO)(HO)]·HO} (2), and poly[[triaqua(μ-1,2-dioxocyclobut-3-ene-1,2-diolato)barium/strontium(0.85/0.15)] monohydrate], {[BaSr(CO)(HO)]·HO} (3), is reported. The study of their crystal structures indicates that all the complexes crystallize in the triclinic space group P-1. Complexes 1 and 3 have a rare combination of squarate units coordinated through monodentate O atoms to two different metal atoms and through two bidentate O atoms to three different metal atoms. Furthermore, they have three coordinated water molecules to give a coordination number of nine. The squarate ligands in complex 2 exhibit two different coordination modes: (i) monodentate O atoms coordinated to four different Sr atoms and (ii) two monodentate O atoms coordinated to two different metal atoms with the other two O atoms bidentate to four different Sr atoms. All the compounds decompose to give the respective carbonates when heated to 800 °C, as evidenced by thermogravimetry/differential thermal analysis (TG-DTA), which are clusters of nanoparticles. Complexes 1 and 3 show additional endothermic peaks at 811 and 820 °C, respectively, indicating the phase transition of BaCO from an orthorhombic (α-Pmcn) to a trigonal phase (β-R3m). All three complexes have significant DNA-binding constants, ranging from 2.45 × 10 to 9.41 × 10 M against EB-CT (ethidium bromide-calf thymus) DNA and protein binding constants ranging from 1.1 × 10 to 8.6 × 10 with bovine serum albumin. The in vitro cytotoxicity of the complexes is indicated by the IC values, which range from 128.8 to 261.3 µg ml. Complex 3 shows better BSA binding, antioxidant activity against the DPPH radical and cytotoxicity than complexes 1 and 2.

DOI 10.1107/S2053229619009082
Keywords Animals; Antineoplastic Agents; Barium; Cattle; Coordination Complexes; Crystallography, X-Ray; Cyclobutanes; DNA; Free Radical Scavengers; Humans; Hydrogen Bonding; Intercalating Agents; Ligands; MCF-7 Cells; Molecular Structure; Protein Binding; Serum Albumin, Bovine; Strontium; Water
ISSN 2053-2296
Citation Acta Crystallogr C Struct Chem. 2019;75(Pt 8):10911101.