Institutional Repository UIN Sunan Kalijaga YogyakartaSIMULASI MOLECULAR DOCKING DAN MOLECULAR DYNAMICS PADA SENYAWA LEONURINE DAN TURUNANNYA SEBAGAI INHIBITOR ENZIM ACETYLCHOLINESTERASE UNTUK PENGOBATAN ALZHEIMERNIM.: 22106030044Sholikhul HadiauthorOne of the treatments for Alzheimer's disease is through the inhibition of acetylcholinesterase (AChE). This study aims to evaluate the potential of the natural compound leonurine and its derivatives as AChE inhibitor candidates using an in silico computational approach. The methods employed include molecular docking on the AChE receptor (PDB ID: 1ACJ), evaluation of Lipinski's Rule of Five, ADMET profiling, and a 10 ns molecular dynamics simulation. The docking results revealed that leonurine and its six derivatives exhibited a stronger inhibitory affinity compared to the reference ligands, mediated by hydrogen and hydrophobic bonds. All tested ligands fully complied with Lipinski's Rule of Five. However, ADMET predictions highlighted certain limitations, revealing that these compounds have low blood-brain barrier (BBB) and central nervous system penetration and are identified as P-gp substrates. Molecular dynamics simulation analysis confirmed that the protein-ligand complexes maintained a stable system without experiencing unfolding. Furthermore, leonurine and compounds 14k and 14l retained the most rigid and stable interaction conformations, whereas compounds 19 and 11h exhibited lower binding stability. In conclusion, leonurine and several of its derivatives show highly promising affinity and molecular stability as AChE inhibitors, though they require further modifications to optimize their permeability into the central nervous system.543 Kimia Analitikal, Kimia Analisis2026-07-15UIN SUNAN KALIJAGA YOGYAKARTA;FAKULTAS SAINS DAN TEKNOLOGIThesis

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