在研究潜在生物活性化合物的过程中，合成了具有 N、N 和 O 供体席夫碱配体的单核 Ni(II) 配合物，并在本研究中通过 FTIR、ESI 质量和 X 射线晶体衍射研究进行了表征。通过 X 射线晶体衍射研究，获得了 Ni(II) 配合物的轻微扭曲的八面体几何形状。体外综合生物学研究表明，该复合物对分别导致炭疽病和枯萎病的炭疽病（AP1）和木贼镰刀菌（F.E.）病原体具有抗真菌特异性功效，但对革兰氏阳性和革兰氏阳性菌均无抑制作用。阴性菌。观察到这些病原体的最低抑制浓度 (MIC) 分别为 0.25 和 0.5 mM。该实验还表明，与己唑醇（在光学显微镜下使用己唑醇作为阳性对照）相比，菌丝体受到显着损伤，并出现增大、畸形的受损孢子，AP1 和 F.E. 用复合物的 MIC 处理 48 小时后。通过多种光谱技术对该复合物与 DNA 和 BSA 的结合相互作用进行研究，证明该复合物对两种结合系统均具有很强的结合行为。观察到的 DNA 负 ΔH° 和 ΔS° 值揭示了 DNA 氢键/范德华相互作用的存在，这也从复合物的分子对接和自组装研究中得到了例证。 BSA 的正 ΔH° 和 ΔS° 值证明了复合物与 BSA 的疏水相互作用。然而，针对 MDA-MB-231 乳腺癌细胞系的细胞毒性研究并未证明该复合物作为抗癌剂具有任何显着潜力。所有生物实验研究都提供了明确的证据，表明合成的 Ni(II) 配合物具有潜在的抗真菌活性，与己唑醇相比，在农业实践中可以用作治疗性杀菌剂。

In an initiation to investigate a prospective bioactive compound, a mononuclear Ni(II) complex with N, N, and O donor Schiff base ligand was synthesized and characterized in the present study through FTIR, ESI-mass, and X-ray crystallographic diffraction studies. A slightly distorted octahedral geometry has been obtained for the Ni(II) complex from X-ray crystallographic diffraction studies. In vitro comprehensive biological studies show the antifungal specific efficiency of the complex against Colletotrichum siamense (AP1) and Fusarium equisetum (F.E.) pathogens, which are responsible for anthracnose and wilt disease, respectively, but no inhibitory effect on both Gram-positive and Gram-negative bacteria. The minimum inhibitory concentration (MIC) for these pathogens was observed to be 0.25 and 0.5 mM, respectively. The experiment also reveals that significant damage of mycelia and enlarged, misshaped damaged spores are noticed in comparison to hexaconazole, used as a positive control under a light microscope post 48 h treatment of AP1 and F.E. with the MIC of the complex. The binding interaction studies of the complex with DNA and BSA performed through a variety of spectroscopic techniques demonstrate a strong binding behavior of the complex for both the binding systems. The observed negative ΔH° and ΔS° values for DNA reveal the existence of hydrogen-bonding/van der Waals interactions for DNA which was also exemplified from the molecular docking and self-assembly studies of the complex. The positive ΔH° and ΔS° values for BSA demonstrate the hydrophobic interactions of the complex with BSA. However, cytotoxicity studies against the MDA-MB-231 breast cancer cell line did not demonstrate any significant potentiality of the complex as an anticancer agent. All the bio-experimental studies provide clear evidence that the synthesized Ni(II) complex exhibits potential antifungal activity and could be used as a therapeutic fungicide agent in comparison to hexaconazole in agricultural practices.