Table 3.

MolDock scores obtained in the AChE docking study. Top 10 compounds with the better theoretical binding.

		DmAChE MolDock Scores			hAChE MolDock Scores
Ligand	Compound Name	PDB: 1DX4	PDB: 1QON	Average Score	PDB: 4EY7	PDB: 4M0E	Average Score	SR 1
90	Forsythoside A	−171.3	−254.5	−212.9	−177.7	−247.6	−212.6	1.00
88	Calceolarioside C	−174.0	−251.6	−212.8	−145.7	−217.7	−181.7	1.17
87	Verbascoside	−178.8	−233.5	−206.1	−152.6	−200.8	−176.7	1.17
89	Calceolarioside E	−169.0	−239.1	−204.0	−116.7	−209.0	−162.8	1.25
93	Calceolarioside D	−162.3	−227.7	−195.0	−147.9	−188.4	−168.2	1.16
92	Isoarenarioside	−141.1	−244.8	−193.0	−165.1	−208.0	−186.6	1.03
86	Calceolarioside A	−156.2	−212.8	−184.5	−164.6	−189.6	−177.1	1.04
91	Calceolarioside B	−128.0	−210.5	−169.2	−137.9	−183.9	−160.9	1.05
44	Isopimarane	−119.9	−180.3	−150.1	−137.0	−159.7	−148.4	1.01
43	Isopimarane	−127.3	−164.5	−145.9	−150.2	−154.6	−152.4	0.96

¹ Selectivity ratio (SR) = Average docking score DmAChE/Average docking score hAChE.