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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2025-02-01
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| author | Kamal K. Dutta Trishnajyoti Baishya Rosa M. Gomila Antonio Frontera Miquel Barcelo-Oliver Akalesh Kumar Verma Jumi Das Manjit K. Bhattacharyya |
| author_facet | Kamal K. Dutta Trishnajyoti Baishya Rosa M. Gomila Antonio Frontera Miquel Barcelo-Oliver Akalesh Kumar Verma Jumi Das Manjit K. Bhattacharyya |
| author_sort | Kamal K. Dutta |
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| description | 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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| spelling | doaj-art-e9deb1f4f6ac4f9da126ba00f557523f2025-08-20T03:12:14ZengMDPI AGInorganics2304-67402025-02-011325110.3390/inorganics13020051Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical StudiesKamal K. Dutta0Trishnajyoti Baishya1Rosa M. Gomila2Antonio Frontera3Miquel Barcelo-Oliver4Akalesh Kumar Verma5Jumi Das6Manjit K. Bhattacharyya7Department of Chemistry, Cotton University, Guwahati 781001, Assam, IndiaDepartment of Chemistry, Cotton University, Guwahati 781001, Assam, IndiaDepartament de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.7, 07122 Palma de Mallorca, Baleares, SpainDepartament de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.7, 07122 Palma de Mallorca, Baleares, SpainDepartament de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.7, 07122 Palma de Mallorca, Baleares, SpainCell and Biochemical Technology Laboratory, Department of Zoology, Cotton University, Guwahati 781001, Assam, IndiaCell and Biochemical Technology Laboratory, Department of Zoology, Cotton University, Guwahati 781001, Assam, IndiaDepartment of Chemistry, Cotton University, Guwahati 781001, Assam, IndiaTwo 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.https://www.mdpi.com/2304-6740/13/2/51coordination polymerDFTQTAIM/NCI plotapoptosiscytotoxicity |
| spellingShingle | Kamal K. Dutta Trishnajyoti Baishya Rosa M. Gomila Antonio Frontera Miquel Barcelo-Oliver Akalesh Kumar Verma Jumi Das Manjit K. Bhattacharyya Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies Inorganics coordination polymer DFT QTAIM/NCI plot apoptosis cytotoxicity |
| title | Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies |
| title_full | Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies |
| title_fullStr | Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies |
| title_full_unstemmed | Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies |
| title_short | Supramolecular Assemblies and Anticancer Activities of Aminopyidine-Based Polynuclear and Mononuclear Co(II) Benzoates: Experimental and Theoretical Studies |
| title_sort | supramolecular assemblies and anticancer activities of aminopyidine based polynuclear and mononuclear co ii benzoates experimental and theoretical studies |
| topic | coordination polymer DFT QTAIM/NCI plot apoptosis cytotoxicity |
| url | https://www.mdpi.com/2304-6740/13/2/51 |
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