TY - DATA T1 - Synthesis, crystal structures and spectral characterization of Cu(II) and Mn(II) complexes of 4-hydroxy-3-methoxybenzaldehyde: antioxidant properties and molecular docking studies PY - 2016/10/03 AU - Istikhar A. Ansari AU - Farasha Sama AU - M. Shahid AU - Musheer Ahmad AU - Pattan S. Nayab AU - Rahisuddin AU - Zafar A. Siddiqi UR - https://tandf.figshare.com/articles/journal_contribution/Synthesis_crystal_structures_and_spectral_characterization_of_Cu_II_and_Mn_II_complexes_of_4-hydroxy-3-methoxybenzaldehyde_antioxidant_properties_and_molecular_docking_studies/3978525 DO - 10.6084/m9.figshare.3978525.v1 L4 - https://ndownloader.figshare.com/files/6217551 KW - 4-Hydroxy-3-methoxybenzaldehyde (vanillin) KW - crystal structure KW - antioxidant property KW - molecular docking N2 - [Cu(L)2(H2O)2] (1) and [Mn(L)2(H2O)2] (2) (HL = 4-hydroxy-3-methoxybenzaldehyde) were synthesized and characterized using elemental, spectral (FTIR, ESI-MS, UV–visible, fluorescence and EPR), thermal, cyclic voltammetric, powder, and single crystal X-ray crystallographic studies. Spectral and X-ray data ascertained the structural features, binding modes of ligand and distorted octahedral geometry around the metal ions. Cyclic voltammetric studies confirmed the formation of a quasi reversible redox couple in solution. Crystal structure analysis of 1 and 2 reveal the presence of non-covalent interactions, resulting in a 1-D polymeric chain. Antioxidant properties (using DPPH and hydrogen peroxide assay) and molecular docking studies (using 1BNA) are also examined. The binding free energies (calculated from docked models), −270 (1) and −295 kJ mol−1 (2), suggest that the complexes reasonably bind to DNA, and the DNA-binding affinity of 2 is stronger than that of 1. ER -