Investigating the Inhibitory Potential of Halogenated Quinoline Derivatives against MAO‑A and MAO-B: Synthesis, Crystal Structure, Density Functional Theory, and Molecular Dynamics Simulations.

ABSTRACT: Two halogenated quinoline derivatives, namely, N-(4-fluorophenyl)-1-(quinoline-2-yl)-methanimine (Q4F) and N-(3-chloro-4-fluorophenyl)-1-(quinoline-2-yl)-methanimine (Q3Cl4F) were synthesized and elucidated by spectroscopic techniques. The molecular structures of Q4F and Q3Cl4F revealed that the azomethine functional group in both compounds is coplanar to the quinoline ring as well as the phenyl ring, as is evident by N2-C8-C7-N1 and C7-N1-C4-C3 torsion angles. In the crystal packing of both compounds, there exists intermolecular CH···N hydrogen bonding. In silico approaches were explored to probe the inhibitory potential of the two compounds against MAO-A and MAO-B, proteins that have been implicated in Parkinson's and neurodegenerative diseases.

SUBMITTER: Oladipo SD 

PROVIDER: S-EPMC12223827 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature