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

Table 1

Top ten THC derivative inhibitors of ACHE identified from ChemBank database after virtual screening.

CID	Binding energy (Kcal/mol)	MW (g/mol)	H-Bond interaction	Hydrophobic interaction	log𝑃	Estimated inhibition constant, (𝐾𝑖) nM	Total intermolecular interaction energy, Kcal/Mol
1990283	−12.61	494.58	1	9	2.91	570.38	−13.49
1991460	−11.18	466.53	2	8	1.24	6.40	−11.75
1377639	−9.82	567.67	1	6	5.80	63.54	−11.56
1986809	−9.72	359.42	1	7	2.14	75.42	−10.45
1990059	−9.66	420.42	4	7	6.40	82.52	−10.68
1990307	−9.65	410.42	2	6	0.75	84.55	−10.78
1989979	−9.53	392.37	3	6	5.54	103.88	−10.14
3076287	−9.44	354.40	1	9	4.40	120.47	−10.85
1620276	−9.34	475.58	1	10	4.43	142.74	−11.20
3553198	−9.28	408.49	4	6	6.08	56.62	−11.45