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Table 1 The examples of successful docking studies used in ligand discovery for the treatment of AD

From: A perspective on multi-target drug discovery and design for complex diseases

Novel ligand Target PDB Ligand-receptor interactions Refs.
Donepezil-inolyl hybrid (DIH15) AChE 1C2B Tyr124, Tyr341, Phe338, Trp286, Tyr72 [59]
BuChe 2PM8 Ser198, Hys438, His438, Trp82, Trp231
hMAO-A 2Z5X Glu215, Val93, Leu97, Ala111, Tyr407, Tyr444, FAD, Cys323
hMAO-B 2V5Z FAD, Leu 88, Pro102, Ile316
Donepezil-pyridyl hybrid (DPH14) AChE 1C2B Trp286, Tyr124, Trp86, Tyr124, Tyr337, Tyr341, Tyr72, Tyr124, Asp74 [60]
BuChe 2PM8 Trp82, Ser198, Leu286, His438, Tyr332
hMAO-A 2Z5X Tyr407, Tyr444, Gln215, Ser209, Val93, Leu97, Ala111
hMAO-B 2V5Z Tyr398, Tyr435, Gln206, Cys172, Pro102, Thr201, Thr314, Ile316
Donepezyl hybrid (compound 5) AChE 1EVE, 2CKM, 1Q83 Trp279, Trp84, Tyr334, Asp72, Tyr70, Phe330 [68]
BuChe 2PM8 Trp79, Phe330, Tyr70, Phe290, Trp279
hMAO-A 2Z5X Phe208, Ile325, Leu97, Leu337, Val210, Cys323, Arg109, Gly110
hMAO-B 2BYB Ile199, Ile316, Tyr326, Arg100, Gly101, Glu84, Leu88