Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies
Two new Co(II) coordination compounds <i>viz.</i> [Co(H<sub>2</sub>O)(bz)<sub>2</sub>(μ-3-Ampy)<sub>2</sub>]<sub>n</sub> (<b>1</b>) and [Co(4-Mebz)<sub>2</sub>(2-Ampy)<sub>2</sub>] (<b>2</b>)...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-02-01
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| Series: | Inorganics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2304-6740/13/2/51 |
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| Summary: | Two new Co(II) coordination compounds <i>viz.</i> [Co(H<sub>2</sub>O)(bz)<sub>2</sub>(μ-3-Ampy)<sub>2</sub>]<sub>n</sub> (<b>1</b>) and [Co(4-Mebz)<sub>2</sub>(2-Ampy)<sub>2</sub>] (<b>2</b>) (wherebz = benzoate, 4-Mebz = 4-Methylbenzoate and Ampy = Aminopyridine) were synthesized and characterized via elemental (CHN), electronic spectroscopy, FT-IR spectroscopy, and thermogravimetric analysis (TGA). The molecular structures were determined by single-crystal X-ray diffraction analysis, inferring that compound <b>1</b> crystallizes as a <i>3-Ampy</i> bridged Co(II) coordination polymer, whereas compound <b>2</b> crystallizes as a mononuclear Co(II) compound. Compound <b>1</b> unfolds the presence of N–H⋯O, C–H⋯O, O–H⋯O, C–H⋯N and aromatic π⋯π interactions, while for compound <b>2</b>, N–H⋯O, C–H⋯O, C–H⋯C and C–H⋯π interactions are observed. Both the compounds showcase scarcely reported chelate ring interactions involving the benzoate moiety (chelate ring⋯π in <b>1</b> and N–H⋯chelate ring in <b>2</b>). We also conducted theoretical evaluations comprising of combined QTAIM/NCI plot analysis, DFT energy calculation and MEP surface analysis to analyze the supramolecular interactions present in the crystal structures. As per QTAIM parameters, the predominance of π-stacking interactions over hydrogen bonds in stabilizing the assembly in compound <b>1</b> is affirmed. Likewise, in compound <b>2</b>, both hydrogen bonding (HBs) and C–H⋯π interactions are deemed pivotal in stabilizing the dimeric assemblies. The in vitro antiproliferative activities of compounds <b>1</b> and <b>2</b> were performed against Dalton’s lymphoma (DL) cancer cell lines through cytotoxicity and apoptosis assays, showcasing higher cytotoxicity of compound <b>1</b> (IC<sub>50</sub> = 28 μM) over compound <b>2</b> (IC<sub>50</sub> = 34 μM). Additionally, a molecular docking study investigated the structure–activity relationship of these compounds and allowed an understanding of the molecular behaviour after treatment. |
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| ISSN: | 2304-6740 |