Covalent interaction, solvent effects, electrochemical, and spectroscopic characterization of novel (4Z)-4-{2-[amino(hydroxy)methyl] hydrazinylidene}-2,6-di(furan-2-yl)-3-methylpiperidin-1-ol derivative-anti-microbial activity study

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.

Automated summary

In this study, a novel compound AHMH-DFMP was synthesized, characterized, and evaluated for its antimicrobial activity. The compound was subjected to computational analysis using DFT with spectroscopic methods. Cyclic voltammetry was used to determine the electrochemical properties of the synthesized material. The structural assignment and electronic properties of the compound were investigated using various spectroscopic techniques and theoretical calculations.