Abiodun A. Ajibola , Néstor Cubillán , Ludis Coba-Jiménez , Julia Kłak , Lesław Sieroń , Waldemar Maniukiewicz
{"title":"山梨酸和 3-苯基丙酸与 N-供体配合物的 Cu(II) 复合物的磁结构、稳定相互作用、热和分子对接研究","authors":"Abiodun A. Ajibola , Néstor Cubillán , Ludis Coba-Jiménez , Julia Kłak , Lesław Sieroń , Waldemar Maniukiewicz","doi":"10.1016/j.molstruc.2025.142346","DOIUrl":null,"url":null,"abstract":"<div><div>The first structurally characterized Cu(II) complex of sorbic acid (SA), compound <strong>1</strong> [Cu₂(µ-SA)₄(MET)₂], along with the Cu(II) complex of 3-phenylpropanoic acid (PPA), compound <strong>2</strong> [Cu₂(µ-PPA)₄(METB)₂], were synthesized and characterized. These complexes, supported by metronidazole (MET) and metronidazole benzoate (METB), were analyzed using FTIR, UV-vis spectroscopy, PXRD, thermal analysis, and single-crystal X-ray diffraction. Structural studies revealed dimeric arrangements with centrosymmetric <em>syn-syn</em> bidentate ligand coordination. Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses highlighted weak dispersion interactions, including CH···O, NO₂···HC, C–H···π, and π···π stacking, as well as tetrel-type stabilization. Molecular docking studies revealed that compound <strong>2</strong> exhibited the most favorable binding energy with <em>Candida albicans</em> receptors (4YDE and 3DRA), involving key interaction residues commonly found in active ligands. The magnetic properties of compounds <strong>1</strong> and <strong>2</strong> were thoroughly investigated, modeled, and analysed, yielding exchange coupling constants (<em>J</em> = –320 cm⁻¹ for <strong>1</strong> and –330 cm⁻¹ for <strong>2</strong>), demonstrating strong antiferromagnetic interactions within the dicopper(II) tetrakis(µ-carboxylato)-bridged blocks.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1338 ","pages":"Article 142346"},"PeriodicalIF":4.7000,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands\",\"authors\":\"Abiodun A. Ajibola , Néstor Cubillán , Ludis Coba-Jiménez , Julia Kłak , Lesław Sieroń , Waldemar Maniukiewicz\",\"doi\":\"10.1016/j.molstruc.2025.142346\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The first structurally characterized Cu(II) complex of sorbic acid (SA), compound <strong>1</strong> [Cu₂(µ-SA)₄(MET)₂], along with the Cu(II) complex of 3-phenylpropanoic acid (PPA), compound <strong>2</strong> [Cu₂(µ-PPA)₄(METB)₂], were synthesized and characterized. These complexes, supported by metronidazole (MET) and metronidazole benzoate (METB), were analyzed using FTIR, UV-vis spectroscopy, PXRD, thermal analysis, and single-crystal X-ray diffraction. Structural studies revealed dimeric arrangements with centrosymmetric <em>syn-syn</em> bidentate ligand coordination. Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses highlighted weak dispersion interactions, including CH···O, NO₂···HC, C–H···π, and π···π stacking, as well as tetrel-type stabilization. Molecular docking studies revealed that compound <strong>2</strong> exhibited the most favorable binding energy with <em>Candida albicans</em> receptors (4YDE and 3DRA), involving key interaction residues commonly found in active ligands. The magnetic properties of compounds <strong>1</strong> and <strong>2</strong> were thoroughly investigated, modeled, and analysed, yielding exchange coupling constants (<em>J</em> = –320 cm⁻¹ for <strong>1</strong> and –330 cm⁻¹ for <strong>2</strong>), demonstrating strong antiferromagnetic interactions within the dicopper(II) tetrakis(µ-carboxylato)-bridged blocks.</div></div>\",\"PeriodicalId\":16414,\"journal\":{\"name\":\"Journal of Molecular Structure\",\"volume\":\"1338 \",\"pages\":\"Article 142346\"},\"PeriodicalIF\":4.7000,\"publicationDate\":\"2025-04-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022286025010270\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022286025010270","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands
The first structurally characterized Cu(II) complex of sorbic acid (SA), compound 1 [Cu₂(µ-SA)₄(MET)₂], along with the Cu(II) complex of 3-phenylpropanoic acid (PPA), compound 2 [Cu₂(µ-PPA)₄(METB)₂], were synthesized and characterized. These complexes, supported by metronidazole (MET) and metronidazole benzoate (METB), were analyzed using FTIR, UV-vis spectroscopy, PXRD, thermal analysis, and single-crystal X-ray diffraction. Structural studies revealed dimeric arrangements with centrosymmetric syn-syn bidentate ligand coordination. Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses highlighted weak dispersion interactions, including CH···O, NO₂···HC, C–H···π, and π···π stacking, as well as tetrel-type stabilization. Molecular docking studies revealed that compound 2 exhibited the most favorable binding energy with Candida albicans receptors (4YDE and 3DRA), involving key interaction residues commonly found in active ligands. The magnetic properties of compounds 1 and 2 were thoroughly investigated, modeled, and analysed, yielding exchange coupling constants (J = –320 cm⁻¹ for 1 and –330 cm⁻¹ for 2), demonstrating strong antiferromagnetic interactions within the dicopper(II) tetrakis(µ-carboxylato)-bridged blocks.
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