In Silico Docking Studies, ADMET Properties, DNA Interaction, and Biological and in Vivo Anti‐Inflammatory Studies of Schiff Base Metal Complexes Derived From <i>o</i>‐Hydroxyacetophenone

ABSTRACT [Fe(L) 2 Cl(H 2 O)] ( 1 ), [Co(L) 2 (H 2 O) 2 ] ( 2 ), [Ni(L) 2 ] ( 3 ), and [Cu(L) 2 ] ( 4 ) complexes of Schiff base ligand ( L ), ( Z )‐2‐(1‐((furan‐2‐ylmethyl)imino)ethyl)phenol were synthesized and characterized using Spectro analytical techniques. Studies on DNA binding revealed an intercalation binding mode with a significant binding potential that is supported by intrinsic (K b ) and stern‐volmer (K sq ) quenching constants. Nuclease activity was assessed using gel‐electrophoresis with CT–DNA. In silico drug binding studies were carried out using the AutoDock Vina, and drug interactions were visualized using the BIOVIA Discovery Studio Visualizer. Pharmacokinetic properties were evaluated using the Swiss ADMET online server tool. The title compounds were modelled using the Gaussian 09 software, optimizing bond lengths and angles. The theoretical data from in silico docking studies are experimentally correlated with in vivo carrageenan‐induced anti‐inflammatory screening, which demonstrated a higher rate of inhibition in paw edema for complex 4 . Studies on HeLA and A549 cell lines for anticancer effect indicated a promising activity for complex 4 . Antimicrobial assays against bacterial and fungal strains showcased greater activity levels of the complexes in comparison with its ligand.