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In this work, two new heterobimetallic Pb(II) complexes, namely [Zn(L¹)(η¹-NCS)Pb(η¹-SCN)] (1) and [Cd(L²)(η¹-NCS)Pb(η¹-SCN)]_n (2) integrated from Salen ligands (L¹/L²) in the presence of NaSCN. The title compounds were characterized with microanalytical, spectroscopic techniques, and SC-XRD. SC-XRD divulges a de-protonated form of ligands trapped by M(II) ions into the N₂O₂ compartment (M = Zn/Cd), whereas more compelling Pb(II) ions outer O₄ cavities. The tethering thiocyanate linkers formed the discrete (1) and the 1D polymer (2). We accomplished the DFT using B3LYP, HF, and M062X with Lanl2dz level basis sets to delineate Frontier molecular orbital (FMO), the complex biological activity, and the Global chemical parameters. Molecular docking (MD) finds the plausible binding mechanism by implanting the complexes into the active site of crystal systems of the BRCT repeat region from the …