Ferjani, Hela 
ORCID: 0000-0001-8048-847X, Silva, Bruno Poti e ORCID: 0000-0001-5830-8903, Azam, Faizul ORCID: 0000-0002-2927-8167, Abou El-Reash, Yasmeen G. ORCID: 0000-0002-8462-9847, Yousef, Tarek ORCID: 0000-0003-3039-7646, Rouzbeh, Nahal ORCID: 0000-0001-5216-3803, Rochels, Leonhard ORCID: 0000-0001-9585-5586, Disch, Sabrina ORCID: 0000-0002-4565-189X, Schäfer, Sascha A. ORCID: 0000-0001-6035-1281 and Klein, Axel ORCID: 0000-0003-0093-9619
(2025).
Structural and Magneto-Optical Study on the Tetrahedrally Configured [CoCl2(1-allylimidazole)2] and Molecular Docking to Hypoxia-Inducible Factor-1α.
Inorganics, 13 (11).
MDPI.
ISSN 2304-6740
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Abstract
[Artikel-Nr.: 344] The Co(II) complex [CoCl2(AImd)2] (AImd = 1-allylimidazole) was reinvestigated using a combination of experimental and theoretical methods. The previously reported crystal structure was redetermined and Hirshfeld surface analysis and enrichment ratios were added showing that intermolecular H⋯Cl and π⋯π interactions are the primary forces in the crystal structure, while H⋯H interactions dominate the surface of the molecule, making it rather hydrophobic in keeping with a low solubility in water. A Quantum Theory of Atoms in Molecules (QTAIM)/Non-Covalent Interactions (NCI)-Reduced Density Gradient (RDG) analysis on a dimeric model showed that the energies V(r) of the classical H⋯Cl hydrogen bonds range from −3.64 kcal/mol to −0.75 kcal/mol and were augmented by hydrophobic H⋯C interactions of >1 kcal/mol. T-dependent magnetization measurements reveal paramagnetic behavior with an effective magnetic moment of µeff = 4.66(2) µB. UV-vis absorption spectra in solution showed intense absorptions peaking at 240 nm, corresponding to intraligand π→π* transitions within the 1-allylimidazole moiety and a structured absorption around 600 nm, which is attributed to the spin-allowed d→d transitions of the high-spin Co(II) d7 ion in a distorted tetrahedral geometry. Both assignments were confirmed through TD-DFT calculations on the electronic transitions and agree with the DFT-calculated compositions of the frontier molecular orbitals. Molecular docking to hypoxia-inducible factor-1 alpha (HIF-1α) gave a docking score of −5.48 kcal/mol and showed hydrophobic⋯hydrophobic π-stacking interactions with the Ile233, Leu243, Val338, and Leu262 residues. A higher docking score of −6.11 kcal/mol and predominant hydrophobic⋯hydrophobic interactions with Trp296, His279, and Ile281 were found for HIF-1 inhibiting factor (FIH-1).
| Item Type: | Article |
| Creators: | Creators Email ORCID ORCID Put Code |
| URN: | urn:nbn:de:hbz:38-800818 |
| Identification Number: | 10.3390/inorganics13110344 |
| Journal or Publication Title: | Inorganics |
| Volume: | 13 |
| Number: | 11 |
| Number of Pages: | 20 |
| Date: | 23 October 2025 |
| Publisher: | MDPI |
| ISSN: | 2304-6740 |
| Language: | English |
| Faculty: | Faculty of Mathematics and Natural Sciences |
| Divisions: | Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Inorganic Chemistry |
| Subjects: | Chemistry and allied sciences |
| Uncontrolled Keywords: | Keywords Language tetrahedral cobalt(II) ; 1-allylimidazole ; magnetism ; hydrophobic interactions ; docking HIF-1α English |
| ['eprint_fieldname_oa_funders' not defined]: | Publikationsfonds UzK |
| Refereed: | Yes |
| URI: | http://kups.ub.uni-koeln.de/id/eprint/80081 |
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