article · Applied Organometallic Chemistry
Researchers have synthesised and analysed four new metal chelates containing copper, vanadium, silver, and palladium paired with a specialised benzimidazole ligand. The chemical structures, thermal stability, and molecular geometries were verified using spectroscopic techniques, thermal analysis, and computational modelling, revealing six-coordinate structures for copper and vanadium complexes and four-coordinate structures for silver and palladium complexes. In laboratory evaluations, the metal complexes demonstrated antioxidant activity comparable to standard reference drugs. They were also examined for antimicrobial characteristics and cytotoxicity against three human cancer cell lines, namely liver, colorectal, and breast cancer models. Furthermore, tests on DNA interaction confirmed that the complexes bind effectively through intercalation, with the copper chelate exhibiting the highest binding tendency, supported by matching molecular docking simulations.
Developing new coordination complexes that combine metal ions with bioactive organic molecules helps researchers identify candidates for treating disease. Assessing how these compounds fight microbes, reduce oxidative stress, inhibit cancer cells, and bind directly to DNA provides valuable baseline evidence for designing future therapeutic molecules to address persistent medical challenges.
This research is at an early laboratory stage, focusing on initial synthesis and in vitro screening. It could eventually inform drug discovery programmes targeting cancer or infectious diseases, interesting pharmaceutical developers and medicinal chemists. Significant further preclinical development, toxicity profiling, and in vivo efficacy testing would be required before any therapeutic commercialisation pathway could open.
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New Cu (II), VO (II), Ag(I), and Pd (II)‐[BIP = 4,6‐dimethyl‐N‐(octahydro‐2H‐benzimidazol‐2‐ylidene)pyrimidin‐2‐amine] chelates have been synthesized by the reaction of BIP ligand resulting from the condensation of benzimidazole guanidine as well as acetylacetone with tested metal salts. The suggested structures of prepared compounds have been investigated spectroscopically through (FT‐IR, NMR, Mass spectra, and UV–Vis spectra), CHN analyses, conductivity, pH stability as well asmagnetic moment measurements. TGA studies have been also studied to govern the thermal behavior, stability, and decomposition of the metal chelates. Structural study of the tested chelates exposed their chemical transformation of ligand by chelation with the studied metals. The studies predicted a hexa‐coordinated geometry for the Cu and VO chelates, whereas tetra‐coordinated for the Ag and Pd chelates. DFT/B3LYP theoretical method was applied to obtain optimized geometry, molecular electrostatic potential (MEP) surface, and HOMO‐LUMO analysis for tested compounds. For estimation in the in vitro study, all the tested compounds have been screened for their biochemical features, including antioxidant, antimicrobial performances, and cytotoxicity. The antioxidant performance of prepared molecules has been studied by DPPH study and all the tested chelates displayed close antioxidant performance against the standard drugs. The cytotoxic analysis of tested compounds has been estimated against various cancer cell lines: (Hep‐G2, HCT‐116, and MCF‐7) using MTT analysis as well as calculated the cell viability for the corresponding human cell. The DNA binding capability for the tested compounds has been evaluated through absorption spectroscopic, viscosity estimation, as well as gel electrophoresis. The outcomes displayed a good binding tendency through the binding constant from 1.01 × 10 4 to 1.99 × 10 4 M −1 in the order BIPCu> BIPVO > BIPPd > BIPAg, respectively. Finally, docking simulation results indicated that the complexes were located in the intercalation site of DNA and confirmed experimental findings.
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DOI: 10.1002/aoc.7358
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