Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation

Table 2

THC derivative inhibitors of ACHE after molecular dynamics simulation.

Complex	Energy score (kcal/mol)	Number of H-bond interaction	Hydrophobic interaction	Total intermolecular interaction energy, Kcal/Mol	Estimated inhibition constant, (𝐾𝑖) nM
2W9I/CID: 1990283	−6.01	2 (Ser343, Lys346)	5	−8.64	570.38