Synthesis, crystal structure, DNA binding and molecular docking studies of zinc(II) carboxylates.

New zinc(II) carboxylate complexes [Zn(3-F-C 6 H 4 CH 2 COO) 2 ] n ( 1 ), [Zn 3 (3-F-C 6 H 4 CH 2 COO) 6 (Phen) 2 ] ( 2 ) and [Zn 3 (3-F-C 6 H 4 CH 2 COO) 6 (bipy) 2 ] ( 3 ) were synthesized and characterized by atomic absorption, single crystal structural analysis and IR studies. Complex 1 crystallizes as a coordination polymer constituting a web of μ − η 1 ,η 1 carboxylate bridged tetrahedral zinc centers. Complexes 2 and 3 comprise trinuclear zinc centers with two terminal fivefold coordinated slightly distorted square-pyramidal and central sixfold coordinated octahedral zinc centers. The complexes were also assessed for their DNA binding ability by UV/− Vis spectroscopy and their behavior rationalized theoretically by molecular docking studies. A DNA binding study has shown groove binding interactions with the complexes. [ABSTRACT FROM AUTHOR]