Metal-ligand complex formation between ferrous or ferric ion with syringic acid and their anti-oxidant and anti-microbial activities: DFT and molecular docking approach

• Published in: Journal of molecular liquids 2021-01, Vol.322, p.114872, Article 114872
• Main Authors: Kumar, A., Kumar, D., Kumari, K., Mkhize, Z., Seru, L.M. Katata, Bahadur, I., Singh, P.
• Format: Article
• Language: English
• Subjects: Biological active; DFT calculations; Metal complexes; Molecular docking; Syringic acid
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2020.114872

Syringic acid is a natural product or phytochemical and has significant properties in different areas like medicinal chemistry, pulp industries and many others. Synergic acid comes under the polyphenols and also known as flavonoinds. It is reported that metal complexes of syringic acid have better biological applications than of the syringic acid. In order to study the ability for the formation of complexes, ferrous and ferric ions are chosen. In the present work, authors have reported the designing for the synthesis of Fe(SA)2 and Fe(SA)3 via reaction between the Fe(II) and Fe(III) with syringic acid in a stoichiometric ratio for M-L of 1:2 and 1:3, respectively. Complexes are studied by DFT calculation to understand their stabilities using the thermodynamic parameters. Further, anti-microbial and anti-oxidant activities of metal complexes were studied using molecular docking. Syringic complex with ferric ions found to have better anti-oxidant activity than the complex with ferrous ions and syringic acid whereas ferrous ions found to have better anti-bacterial activity than the complex with ferric ions and syringic acid. •Complexes between syringic acid and Fe(II) and Fe(III) were made.•DFT studied were performed to confirm the complex formation.•Anti-microbial and anti-oxidant activities were studied via molecular docking.