Investigation of molecular docking, biological and DFT studies of Schiff base transition metal complexes

Sudha, Aalaiyappan ; Askar ali, Syed jainulabideen

Abstract

The Schiff base ligand obtained from the reaction of 2-amino-3-hydroxypyridine, 2,4,6-trihydroxy benzaldehyde is described. Cu(II), Ni(II), Co(II), and Zn(II)complexes have been analyzed by various spectroscopic techniques like FT-IR, UV-visible, mass spectrometry and NMR. Based on spectral data octahedral geometry has been assigned to the complexes. In the present study the prepared Schiff base ligand and all the metal complexes have been synthesized and studied for their in vitro anti diabetic, antioxidant and antibacterial activities. Geometry optimization and the chemical stability and reactivity of complexes clearly understood with help of frontier molecular orbital’s (HOMO-LUMO) using B3LYP/LACVP++ basis sets based on density functional theory. Furthermore, Molecular docking study of the Schiff base ligand and their metal (II) complexes showed good binding score with human pancreatic α-amylase (PDB: 1HNY).


Keyword(s)

Antibacterial, Antidiabetic, Antioxidant, Computational, Docking


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