A new mononuclear Ni(II) Schiff base complex: synthesis, structural insights, anti-leishmanial screening, DFT and docking studies

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Transition Metal Chemistry Pub Date : 2026-03-31 DOI:10.1007/s11243-026-00728-z

Sudipta Chakraborty, Nayim Sepay, Priyam Biswas, Rituparna Biswas

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引用次数: 0

Abstract

A new Ni(II) monomer [Ni(L)₂(NCS)₂] has been synthesized using a Schiff base ligand (HL = 2-[(3-Dimethylaminopropylimino)-methyl]-phenol) and characterized by X-ray crystallography, FT-IR, and UV-Vis. spectroscopic techniques. Single crystal X-ray analysis reveals that it is a mononuclear bis-ligand complex with two axially coordinated NCS^– co-ligands. The zwitterionic Schiff base ligands are chelated to the central Ni atom in trans fashion through imine N atoms and phenoxido O atoms with N–Ni–O chelating angles of 87.94(4)°. The octahedral coordination of Ni(II) is completed by two axial thiocyanate anions bonded through their nitrogen end with Ni-N bond distances of 2.103(3)Å. For an in vitro antileishmanial study, the compound was screened against L. donovani parasites, and it was found that the compound has moderate anti-promastigote activity with an IC₅₀ of 70.04 ± 1 µg/mL when compared to the reference drug Miltefosine. It reasonably deescalated intracellular parasites from the leishmania-infected macrophages with appreciably low toxicity towards RAW 264.7 cells.CC₅₀ and SI index have also been calculated for the test compound and the reference drug. Molecular docking analysis has been executed to find information regarding the interactions with the target protein PEX5. The nature and the strength of the intermolecular interactions have evaluated by means of a molecular electrostatic potential map. Density functional theory (DFT) analysis predicted the compound’s optimized geometry and HOMO-LUMO band gap. DFT computation and docking studies are in good agreement with the most relevant biological findings. This compound can be contemplated as a leading scaffold having the prospect for further molecular modifications before considering it as a potential antileishmanial candidate.

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一种新的单核Ni（II）希夫碱配合物：合成、结构观察、抗利什曼筛选、DFT和对接研究

用希夫碱配体（HL = 2-[（3-二甲氨基丙基）-甲基]-苯酚）合成了一种新的Ni（II）单体[Ni(L)2(NCS)2]，并用x射线晶体学、FT-IR和UV-Vis对其进行了表征。光谱技术。单晶x射线分析表明，它是一种单核双配体配合物，具有两个轴向配位的NCS -共配体。阴离子席夫碱配体通过亚胺N原子和苯氧O原子以反式方式与中心Ni原子螯合，N - Ni - O螯合角为87.94(4)°。Ni（II）的八面体配位是由两个轴向硫氰酸盐阴离子通过它们的氮端键合完成的，Ni- n键的距离为2.103(3)Å。体外抗利什曼原虫实验中，对该化合物进行了多诺瓦尼L. donovani寄生虫的筛选，与参比药米特福辛相比，该化合物具有中等的抗promastigote活性，IC50为70.04±1µg/mL。它合理地减少了利什曼感染巨噬细胞的细胞内寄生虫，对RAW 264.7细胞具有明显的低毒性。计算了受试化合物和参比药物的CC50和SI指数。分子对接分析已被执行，以找到有关与靶蛋白PEX5相互作用的信息。分子间相互作用的性质和强度通过分子静电势图进行了评价。密度泛函理论（DFT）预测了化合物的优化几何形状和HOMO-LUMO带隙。DFT计算和对接研究与大多数相关的生物学发现很好地一致。该化合物在被认为是潜在的抗利什曼原虫候选物之前，可以考虑作为具有进一步分子修饰前景的主要支架。

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来源期刊

Transition Metal Chemistry 化学-无机化学与核化学

CiteScore

3.60

自引率

0.00%

发文量

审稿时长

1.3 months

期刊介绍： Transition Metal Chemistry is an international journal designed to deal with all aspects of the subject embodied in the title: the preparation of transition metal-based molecular compounds of all kinds (including complexes of the Group 12 elements), their structural, physical, kinetic, catalytic and biological properties, their use in chemical synthesis as well as their application in the widest context, their role in naturally occurring systems etc. Manuscripts submitted to the journal should be of broad appeal to the readership and for this reason, papers which are confined to more specialised studies such as the measurement of solution phase equilibria or thermal decomposition studies, or papers which include extensive material on f-block elements, or papers dealing with non-molecular materials, will not normally be considered for publication. Work describing new ligands or coordination geometries must provide sufficient evidence for the confident assignment of structural formulae; this will usually take the form of one or more X-ray crystal structures.