DFT Calculation and in silico ADMET Studies of Syringaldehyde 4-hydroxy-3,5-Dimethoxybenzaldehyde (6-chloropyridazin-3-yl) Hydrazone Hydrate

U. Muhammed Rafi

Abstract: This study presents an analysis of 3-Chloro-6-(4-hydroxy-3,5-dimethoxybenzylidenehydrazinyl)pyridazine, employing a multifaceted approach that integrates NMR spectroscopy, Density Functional Theory (DFT) and in silico pharmacokinetic analysis, to explore their nuclear resonance, electronic and pharmacokinetic properties. Utilizing DFT analysis with the B3LYP functional and the 6-311++G(d,p) basis set, molecular geometries were optimized, offering insights into the molecular structure and stability of the compound. Frontier Molecular Orbital (FMO) analysis revealed the stability level of the compound. The band gap energy and chemical reactivity parameters were also computed. Chemical potential and hardness analyses highlighted stronger binding affinity for the compound, suggesting stronger potential interactions. In silico ADME study was also performed and the results suggested the presence of high drug-likeness of the synthesized compound. This study underscores the promising role of this compound in providing a solid foundation for future drug development and optimization efforts.

Keywords: Pyridazine, Syringaldehyde, HOMO-LUMO, Pharmacokinetics