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 |