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. 2023 Apr 20;28(8):3588. doi: 10.3390/molecules28083588

Table 6.

Predictions of the designed inhibitors targeting AChE and BACE1 enzymes.

Cpd. ID AChE Rule AChE QSAR Prediction AChE Docking Scores (kCal/mol) BACE1 Rule AChE QSAR Prediction BACE1 Docking Scores (kCal/mol)
M02 - 2/3 −14.84 Rule 1 2/3 −10.75
M06 - 2/3 −12.31 Rule 1 3/3 −10.92
M07 Rule 4 2/3 −15.54 Rule 1 2/3 −14.89
M09 - 3/3 −14.70 Rule 2 2/3 −11.80
M13 - 3/3 −18.30 Rule 3 3/3 −15.82
M14 Rule 4 3/3 −19.30 - 2/3 −16.38
M17 Rule 4 2/3 −21.20 - 3/3 −12.33
M18 Rule 4 3/3 −18.71 Rule 1 3/3 −16.14
M19 Rule 4 3/3 −16.90 - 2/3 −15.32
M27 Rule 3 3/3 −19.43 Rule 1 3/3 −16.11
M30 Rule 3 3/3 −17.42 Rule 1 3/3 −14.75
M96 - 3/3 −18.80 Rule 2 3/3 −17.03
M97 - 3/3 −18.50 Rule 2 3/3 −16.52