Green synthesis of Fe (III), Cu (II), Zn (II) and Ni (II)‐Schiff's‐base complexes from 2‐oxo‐N‐(pyridine‐2‐yl)‐2‐(2‐(1‐(pyridin‐2‐yl)ethylidene)hydrazinyl)acetamide(H2L)ligand. All new complexes were characterized via several spectroscopic and analytical techniques, to establish their molecular and structural formulae. All complexes appeared have 1:1 molar ratio (M:L). The ligand contributed as a neutral poly‐dentate towards the metal ions. Moreover, material‐studio program was used to predict the most fitted atomic‐skeletons for investigated compounds by applying DFT method. MOE docking module (vs. 2015) was used to examine the degree of inhibition for new compounds versus three infected‐cell proteins (1bqb, 2gt1 and 4esw). Also, antimicrobial and colorimetric assess for compounds that bind DNA were performed