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The anticancer studies of a Schiff base; (E)‐2((2‐hydroxybenzylidene)amino‐3‐mercaptopropanoic acid (H2L) (obtained from 2‐hydroxybenzaldehyde and L‐cysteine) and its transition metal complexes have been reported. The evaluation of the growth inhibitory action was studied for the compounds against human colon carcinoma (HCT‐116), human hepatocellular liver carcinoma (HEPG‐2), normal melanocytes (HFB‐4) and human breast carcinoma (MCF‐7) cell lines. The obtained results revealed that the Schiff base and its chelates are active against human hepatocellular liver carcinoma (HEPG‐2) cell lines. The powder X‐ray diffraction analysis for the compounds was carried out through Phillips X′Pert High score software. The density functional theory computation for ligand and Co(II), Ni(II) and Cu(II) metal complexes were made to understand the mode of bonding by GAUSSIAN 03 rev. A.01 programme. The quantitative structure‐activity relationship investigation was performed by using HyperChem Professional 8.0.3 software to understand the biological potency of the ligands. Moreover, a docking analysis using iGEMDOCKv2.1 software was carried out against the kinase enzyme PDB ID:1fvv. [ABSTRACT FROM AUTHOR]