Design, synthesis, investigation, and biological activity assessments of <i>n</i> -allyl-2-(benzylidene) hydrazine-1-carbothioamide derivatives as monoamine oxidase-b inhibitor agents

Parkinson's disease (PD) is a progressive neurodegenerative disease characterized by tremor and bradykinesia and is a common neurologic ailment. There are a number of other extrapyramidal conditions that can make the diagnosis challenging. Unlike other neurodegenerative diseases, idiopathic PD has effective treatments that mitigate symptoms. Inspired by the existing findings related to the hypothesis such as activated monoamine oxidase (MAO) enzyme, we have developed a series of new molecules that serve as inhibitors for MAO-B enzyme. In this investigation, a range of nitrogen-containing heterocyclic as thiosemicarbazone derivatives, are explored to showcase their functionality as inhibitors of MAO-B enzymes. This study characterizes and validates their potential as new agents for addressing PD. The produced compounds were assessed for their biological activity and cytotoxicity using nuclear magnetic resonance (NMR) and high-resolution mass spectrometry (HRMS) spectroscopy. The biological activity and cytotoxicity studies were performed for the synthesized molecules as <i>h</i>MAO-B inhibitors. Among the designed compounds, <b>3g</b> demonstrated the best MAO-B inhibitory activity and optimal docking poses and stability in the molecular dynamic's studies. Based on the data obtained, molecule <b>3g</b> was a candidate for further investigations. Theoretical pharmacokinetic and drug ability studies showed favorable properties to the candidate compound <b>3g</b> among other synthesized molecules.