MOLECULAR DOCKING STUDIES OF QUINAZOLINE ALKALOIDS OF PEGANUM HARMALA AND THEIR SYNTHETIC ANALOGUES
The binding energies of quinazoline alkaloids from Peganum harmala L. and their synthetic derivatives with the AXE enzyme
were evaluated through molecular docking studies. Our findings indicate that π−π interactions between amino acid residues and
ligands significantly influence AXE-ligand complexes. Additionally, the orientation of the interacting aromatic rings - whether
parallel or at specific angles - is crucial for effective binding. Among the theoretical compounds derived from the deoxypeganine
skeleton, ligands featuring aromatic substituents demonstrated relatively strong interactions with AXE, as confirmed by docking
and MMGBSA analyses.
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