Punica granatum pericarp extract catalyzed green chemistry approach for synthesizing novel ligand and its metal(II) complexes: Molecular docking/DNA interactions

• Published in: Journal of molecular structure 2022-02, Vol.1249, p.131656, Article 131656
• Main Authors: Vidyavathi, G.T., Kumar, B. Vinay, Raghu, Anjanapura V., Aravinda, T., Hani, U., Murthy, H.C. Ananda, Shridhar, A.H.
• Format: Article
• Language: English
• Subjects: DNA Reactivity; Green Chemistry; Metal complexes; Molecular docking; Schiff base
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.131656

•The extract of Pomegranate(Punica granatum) pericarp, was successfully applied, for the first time, as a green and effective natural catalyst.•A new Schiff base ligand and its complexes of structure [M(LH2)2] were designed.•The molecular docking experiments were performed by using an Autodock-4 tool.•The interaction of these complexes with CT-DNA was investigated.•In this study, a free Schiff base ligand and its metal complexes were investigated for their DNA photo reactivity. The gallic acid (GA) obtained from the ethanolic extract of Pomegranate(Punica granatum) pericarp, was successfully applied as a green and effective natural catalyst for the synthesis of novel quinoline based amino acid Schiff base ligand, L (C16H14N4O3) and its divalent metal complexes (where M = Fe(II), Co(II), Ni(II), Cu(II); L=(E)-2-(((2-hydroxyquinolin-3-yl)methylene)amino)-3-(1H-imidazol-5-yl)propanoic acid) through condensation of 2-hydroxyquinoline-3-carbaldehyde with L-histidine, employing a simple physical grinding technique. The ligand and the complexes denoted as [M(LH2)2] were characterized by advanced spectroscopic and analytical techniques. The configuration of the as synthesized complexes is deduced to be octahedral. The molecular docking experiments were performed by using an Autodock-4 tool to find the binding mode of the metal(II) complexes to B-DNA dodecamer. The metal complex interactions with CT-DNA were studied using spectroscopic techniques, viscosity analysis and thermal denaturation method. In UV-visible irradiation with pUC19 DNA the photo-induced cleavage studies interpreted the photonuclease characteristics of the metal(II) complexes. [Display omitted]