In this study, the (4Z)-4-{2-[amino(hydroxy)methyl]hydrazinylidene}-2,6-di(furan-2-yl)-3 methylpiperidin-1-ol [AHMH-DFMP] was synthesized, characterized using spectroscopic and DFT analyses, and its antimicrobial activity was assessed. On this synthesized material, theoretical computations with spectroscopy studies have been carried out utilizing B3LYP level density functional theory (DFT) with a 6-311++(d,p) basis set. The cyclic voltammetry method is used to determine the electrochemical properties of produced heterocyclic compounds. The shape of the voltammetry curves and their peak potential virtually fingerprint the electrochemical reduction of the compound. Structural assignment of the product was concluded based on elemental analysis, infrared, mass and NMR spectroscopy with DFT. In the compound's higher excitation state (TD-DFT approach), the effects of polar and non-polar solvents on UV–vis absorption were examined. The electronic structure of the molecule was extensively studied using topological features of AIM, LOL, and ELF. Furthermore, MEP, FMOs, NLO, Fukui functions, and NBO were calculated for the reactivity and biological needs of the synthesized compound in this work. The final product was evaluated for its anti-microbial activities using disc diffusion method and molecular docking studies.

在这项研究中，合成了 (4Z)-4-{2-[氨基（羟基）甲基]亚肼基}-2,6-二（呋喃-2-基）-3 甲基哌啶-1-醇 [AHMH-DFMP] ，使用光谱和 DFT 分析表征，并评估其抗菌活性。在这种合成材料上，利用具有 6-311++(d,p) 基组的 B3LYP 能级密度泛函理论 (DFT) 进行了光谱研究的理论计算。循环伏安法用于测定生成的杂环化合物的电化学性质。伏安曲线的形状及其峰值电位实际上是化合物电化学还原的指纹。基于元素分析、红外、质谱和 NMR 光谱与 DFT，得出产品的结构归属。在大院' 在较高的激发态（TD-DFT 方法）下，研究了极性和非极性溶剂对紫外-可见吸收的影响。使用 AIM、LOL 和 ELF 的拓扑特征对分子的电子结构进行了广泛研究。此外，MEP、FMO、NLO、Fukui 函数和 NBO 在这项工作中针对合成化合物的反应性和生物学需求进行了计算。使用纸片扩散法和分子对接研究评估最终产品的抗微生物活性。和 NBO 在这项工作中计算了合成化合物的反应性和生物学需求。使用纸片扩散法和分子对接研究评估最终产品的抗微生物活性。和 NBO 在这项工作中计算了合成化合物的反应性和生物学需求。使用纸片扩散法和分子对接研究评估最终产品的抗微生物活性。