LAUSR

The study focused on the synthesis, structural analysis, and characterization of four metal complexes (Ni‐MCT, Co‐MCT, VO‐MCT, and Cd‐MCT) derived from 6‐methyl‐4‐[(chromon‐3‐yl)methylidene]amino‐3‐thioxo‐3,4‐dihydro‐1,2,4‐triazin‐5(2H)‐one (MCT) as a ligand. A range of techniques including elemental analysis, UV–Vis, FT‐IR, 1H‐NMR, ESR, XRD, molar conductivity, magnetic susceptibility, and thermal analysis were used to confirm the octahedral structures. The ligand coordinated with the metal ion via O, N, and S donor atoms, forming mononuclear complexes. The anticancer potential was evaluated using HepG‐2 liver cancer cells, revealing that Cd‐MCT and VO‐MCT exhibited notable cytotoxic effects, with IC50 values lower than those of other synthesized complexes and conventional chemotherapeutic drugs. Additionally, cytotoxicity was assessed in normal human cells, where VO‐MCT demonstrated a comparatively higher IC50 value, indicating lower toxicity to healthy cells than the other compounds. DFT calculations supported the molecular structures and provided quantum chemical insights of the current complexes. A QSAR model correlated DFT‐derived descriptors with biological activity (pIC50). ADMET analysis indicated promising oral bioavailability. The molecular docking studies suggested an interaction with the CDK2 kinase, highlighting Cd‐MCT and VO‐MCT as promising candidates for further pharmacological exploration in drug development.