Synthesis and characterization of a hydrogen bonded metal-organic cocrystal: Exploration of its DNA binding study

Abstract

A metal-organic cocrystal, [Co(2-quin)2(3-ata)2]·[Co(2-quin)2(H2O)2] (1) (H-2-quin = 2-quinalidic acid and 3-ata = 3-amino-1,2,4-triazole), has been synthesized and characterized by elemental analysis as well as the single-crystal X-ray diffraction (SCXRD) technique. Compound 1 crystallizes in the triclinic space group Pī and shows significant hydrogen bonding interactions, leading to the formation of supramolecular polymers. Hirshfeld surfaces analysis has been performed to investigate the non-covalent interactions in the crystal packing. The cocrystal shows a good in vitro binding propensity with ctDNA, which was reflected by its high binding constant (Kb) value of 2412 M−1. A docking study has also been carried out to corroborate the experimental findings.