Synthesis of Co(II), Mn(II), and Ni(II) complexes with 4-(4,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazin-2-yl)morpholine; X-ray structure, Hirshfeld, AIM, and biological studies

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta Pub Date : 2024-08-20 DOI:10.1016/j.ica.2024.122320

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Abstract

Three transition metal complexes of s-triazine ligand (^MorphBPT) were synthesized, characterized, and their supramolecular structures are explored. Their structures are confirmed to be [Co(^MorphBPT)₂](ClO₄)₂ (1), [Mn(^MorphBPT)₂](ClO₄)₂ (2), and [Ni(^MorphBPT)(H₂O)₃]Cl₂·2H₂O (3) using single crystal X-ray diffraction. In all cases, the ^MorphBPT is a tridentate N-chelator. Hence, the metal ions have hexa-coordination environment in all complexes. In the two homoleptic complexes 1 and 2, the O···H, C···H, and C···O contacts, in addition to some short N···O and H···H contacts detected only in 2, are the most important. For 3, the Cl···H, O···H, and C···H contacts are the most significant. Enrichment ratio was used to detect the atom pairs which have the highest probability to form non-covalent interactions. The nature of MN and MO coordination interactions is analyzed with the aid of AIM calculations. Also, the interactions with the ligand moieties lowers the charge of Co(II), Ni(II), and Mn(II) to 0.8411, 0.9332, and 0.8308 e, respectively. The three complexes 1, 2, and 3 exhibited antibacterial activity exceeds the reference drug gentamicin against P. vulgaris where the diameter of the inhibition zones (DIZs) are determined to be 28, 29, 27, and 25 mm, respectively. In addition, 1 and 2 have antifungal activity better (DIZ = 18 mm) and equal (DIZ = 17 mm) compared to ketoconazole against A. fumigatus, respectively. The Mn(II) complex 2 is the most active against MCF-7 (75.3 ± 3.1 μM) and A-549 (40.2 ± 2.7 μM) cancerous cell lines.

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4-(4,6-双(3,5-二甲基-1H-吡唑-1-基)-1,3,5-三嗪-2-基)吗啉的 Co(II)、Mn(II) 和 Ni(II) 复合物的合成；X 射线结构、Hirshfeld、AIM 和生物学研究

合成并表征了 s-三嗪配体（MorphBPT）的三种过渡金属配合物，并探讨了它们的超分子结构。通过单晶 X 射线衍射，确认它们的结构分别为[Co(MorphBPT)2](ClO4)2 (1)、[Mn(MorphBPT)2](ClO4)2 (2)和[Ni(MorphBPT)(H2O)3]Cl2-2H2O (3)。在所有情况下，MorphBPT 都是三叉式 N-螯合剂。因此，所有配合物中的金属离子都具有六配位环境。在两个同色复合物 1 和 2 中，O--H、C--H 和 C-O 接触是最重要的接触，此外，仅在 2 中检测到一些短的 N-O 和 H-H 接触。在 3 中，Cl--H、O--H 和 C-H 接触最为重要。富集比用于检测形成非共价相互作用概率最高的原子对。借助 AIM 计算分析了 MN 和 MO 配位相互作用的性质。此外，与配体分子的相互作用使 Co(II)、Ni(II) 和 Mn(II) 的电荷分别降低到 0.8411、0.9332 和 0.8308 e。这三种配合物 1、2 和 3 对普通痢疾杆菌的抗菌活性超过了参考药物庆大霉素，抑制区直径（DIZ）分别为 28、29、27 和 25 毫米。此外，与酮康唑相比，1 和 2 对烟曲霉的抗真菌活性分别更好（DIZ = 18 毫米）和相同（DIZ = 17 毫米）。锰（II）复合物 2 对 MCF-7 癌细胞株（75.3 ± 3.1 μM）和 A-549 癌细胞株（40.2 ± 2.7 μM）的活性最高。

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来源期刊

Inorganica Chimica Acta 化学-无机化学与核化学

CiteScore

6.00

自引率

3.60%

发文量

440

审稿时长

35 days

期刊介绍： Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.