biostudies-literatureAl-Farraj ESThis work was supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic UniversityThis work was supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU)10032https://www.ebi.ac.uk/biostudies/studies/S-EPMC11063136biostudies-literatureUnknown14(1)The primary objective of the present study was to produce metal complexes of H₄DAP ligand (N,N'-((pyridine-2,6-diylbis(azanediyl))bis(carbonothioyl))dibenzamide) derived from 2,6-diaminopyridine and benzoyl isothiocyanate with either ML or M₂L stoichiometry. There are three distinct coordination complexes obtained with the formulas [Co(H₂DAP)]·H₂O, [Ni₂(H₂DAP)Cl₂(H₂O)₂]·H₂O, and [Cu(H₄DAP)Cl₂]·3H₂O. The confirmation of the structures of all derivatives was achieved through the utilization of several analytical techniques, including FT-IR, UV-Vis, NMR, GC-MS, PXRD, SEM, TEM analysis, and QM calculations. Aiming to analyze various noncovalent interactions, topological methods such as QTAIM, NCI, ELF, and LOL were performed. Furthermore, the capacity of metal-ligand binding was examined by fluorescence emission spectroscopy. An in vitro investigation showed that the viability of MDA-MB-231 and HepG-2 cells was lower when exposed to the manufactured Cu²⁺ complex, in comparison to the normal cis-platin medication. The compounds were further evaluated for their in vitro antibacterial activity. The Ni²⁺ complex has shown promising activity against all tested pathogens, comparable to the reference drugs Gentamycin and Ketoconazole. Furthermore, a computational docking investigation was conducted to further examine the orientation, interaction, and conformation of the recently created compounds on the active site of the Bcl-2 protein.Scientific reportsSynthesis, characterization, biological potency, and molecular docking of Co²⁺, Ni²⁺ and Cu²⁺ complexes of a benzoyl isothiocyanate based ligand.PMC11063136Grant Number: IMSIU-RG23088Younis AMAl-Farraj ESEl-Reash GMIAfalseSynthesis, characterization, biological potency, and molecular docking of Co²⁺, Ni²⁺ and Cu²⁺ complexes of a benzoyl isothiocyanate based ligand.The primary objective of the present study was to produce metal complexes of H₄DAP ligand (N,N'-((pyridine-2,6-diylbis(azanediyl))bis(carbonothioyl))dibenzamide) derived from 2,6-diaminopyridine and benzoyl isothiocyanate with either ML or M₂L stoichiometry. There are three distinct coordination complexes obtained with the formulas [Co(H₂DAP)]·H₂O, [Ni₂(H₂DAP)Cl₂(H₂O)₂]·H₂O, and [Cu(H₄DAP)Cl₂]·3H₂O. The confirmation of the structures of all derivatives was achieved through the utilization of several analytical techniques, including FT-IR, UV-Vis, NMR, GC-MS, PXRD, SEM, TEM analysis, and QM calculations. Aiming to analyze various noncovalent interactions, topological methods such as QTAIM, NCI, ELF, and LOL were performed. Furthermore, the capacity of metal-ligand binding was examined by fluorescence emission spectroscopy. An in vitro investigation showed that the viability of MDA-MB-231 and HepG-2 cells was lower when exposed to the manufactured Cu²⁺ complex, in comparison to the normal cis-platin medication. The compounds were further evaluated for their in vitro antibacterial activity. The Ni²⁺ complex has shown promising activity against all tested pathogens, comparable to the reference drugs Gentamycin and Ketoconazole. Furthermore, a computational docking investigation was conducted to further examine the orientation, interaction, and conformation of the recently created compounds on the active site of the Bcl-2 protein.2024-01-01T00:00:00Z2024 May2026-06-02T08:37:33.742Z2026-05-26T03:07:11.808ZS-EPMC110631363869315610.1038/s41598-024-58108-5