Three novel metal complexes of 2‑hydroxy-1-naphthaldehyde azine (HNANSA) with iron(III), nickel(II), and copper(II) have been synthesized and characterized. Various analytical methods, such as elemental analysis, infrared spectroscopy, mass spectrometry, ultraviolet–visible spectroscopy, conductivity, magnetic testing, and thermal analysis, have been used to determine the structural and physical properties of the HNANSA and its metal complexes. The results indicated that; the HNANSA acts as a monobasic bi-dentate NO donor ligand and that the metal complexes contain water molecules in different patterns. Also, density functional theory (DFT) calculations have been performed to confirm the molecular structures and to study the quantum chemical parameters of the HNANSA and its metal complexes. Furthermore, the antibacterial, antifungal, anti-inflammatory, and antioxidant activities of the HNANSA and its metal complexes have been in vitro evaluated. The findings revealed that; the metal complexes have higher bioactivty than the free HNANSA ligand. Furthermore, molecular docking analyses have been performed against 2VF5 (Escherichia coli), 3CKU (Aspergillus flavus), 5IKT (Human Cyclooxygenase-2), and 5IJT (human peroxiredoxin 2), to estimate the binding affinities and interactions of the HNANSA and its metal complexes with target proteins. The results suggest that the HNANSA and its metal complexes may have potential applications in the development of new therapeutic agents.

合成并表征了 2-羟基-1-萘醛吖嗪 (HNANSA) 与铁 (III)、镍 (II) 和铜 (II) 的三种新型金属配合物。元素分析、红外光谱、质谱、紫外可见光谱、电导率、磁性测试和热分析等各种分析方法已被用来确定 HNANSA 及其金属配合物的结构和物理性质。结果表明；HNANSA 作为一元二齿 NO 供体配体，金属配合物含有不同模式的水分子。此外，还进行了密度泛函理论 (DFT) 计算，以确认 HNANSA 及其金属配合物的分子结构并研究量子化学参数。此外，HNANSA 及其金属配合物的抗菌、抗真菌、抗炎和抗氧化活性已在体外进行了评估。调查结果表明；金属配合物比游离的 HNANSA 配体具有更高的生物活性。此外，还针对 2VF5 （大肠杆菌）、 3CKU（黄曲霉）、 5IKT（人环氧化酶-2）和 5IJT（人过氧化还原酶 2）进行了分子对接分析，以估计 HNANSA 与其金属的结合亲和力和相互作用与目标蛋白形成复合物。结果表明，HNANSA 及其金属配合物可能在新治疗药物的开发中具有潜在的应用。