Diethylenetriamine-driven assembly of a dimeric cadmium bromide hybrid and an organic bromide salt: structural, vibrational, optical, <i>in silico</i> study and biological insights

Abstract

studies, including DFT calculations, ADME predictions, and molecular docking, confirm the electronic stability, reactive sites, and enzyme-binding potential of DETBr and DETCdBr. DETBr exhibits drug-like electronic properties with high solubility and favorable α-amylase interactions, while DETCdBr benefits from the cadmium scaffold, enhancing electrostatic and hydrogen-bonding contacts. Optical studies reveal a significant contrast: DETBr exhibits deep-UV absorption, whereas DETCdBr shows an extended absorption into the visible region with a reduced band gap (∼2.85 eV), attributed to metal-halide charge-transfer transitions. Both compounds display white-light photoluminescence with CIE coordinates near (0.32, 0.34) for DETCdBr and (0.30, 0.32) for DETBr. Biological assays demonstrate that both compounds inhibit α-amylase through distinct mechanisms: DETBr acts as a competitive inhibitor, while DETCdBr exhibits non-competitive behavior, highlighting the influence of structural organization on biological activity. These findings underline the role of metal coordination in tuning structural, optical, and functional properties.