From: In silico repurposing of antipsychotic drugs for Alzheimer’s disease
Target | Drug name | Glide energy (kcal/mol) | ΔGedw (kcal/mol) | ΔGecol (kcal/mol) | Xphbond (kcal/mol) | Interacting residues/molecule | Bond length (Ǻ) |
---|---|---|---|---|---|---|---|
AChE | Pimozide* | − 50.362 | − 39.030 | − 11.332 | 0.700 | Tyr124(H bond) | 2.05 |
Trp286 (π–π stacking) | 3.72 | ||||||
Ser293 (H bond) | 2.64 | ||||||
Phe295 (H bond) | 1.96 | ||||||
Phe338 (π–π stacking) | 5.18 | ||||||
Tyr341 (π-cation) | 4.81 | ||||||
Donepezil# | − 27.944 | − 25.03 | − 2.911 | 0.000 | Trp86 (π–π stacking) | 3.98587 | |
Trp286 (π–π stacking) | 4.2134 | ||||||
BuChE | Bromperidol* | − 42.936 | − 38.35 | − 4.584 | − 0.7 | Pro285 (H bond) | 2.04008 |
Phe329 (π–π stacking) | 5.42016 | ||||||
Rivastigmine# | − 35.510 | − 30.006 | − 4.850 | 0 | Tyr332 (π–π stacking) | 3.13 | |
MAO A | Melperone* | − 29.292 | − 25.99 | − 3.301 | 0 | Phe208 (H bond) | 2.06394 |
Phe208 (π-cation) | 4.06362 | ||||||
Marplan# | − 36.965 | − 32.950 | − 4.015 | − 0.689 | Gln215 (H bond) | 2.26 | |
Asn181 (H bond) | 2.23 | ||||||
Tyr407 (π–π stacking) | 3.65 | ||||||
BACE 1 (3L5E) | Anisoperidone* | − 43.063 | − 34.559 | − 8.505 | − 0.99 | Trp137 (H bond) | 1.9793 |
Tyr259 (H bond) | 2.5579 | ||||||
Tyr132 (π-cation) | 5.55641 | ||||||
Asp93 (salt bridge) | 4.41983 | ||||||
LY2886721# | − 35.835 | − 34.465 | − 1.370 | − 0.934 | Gln134 (H bond) | 2.19 | |
Lys168 (H bond) | 2.73 | ||||||
Phe169 (π–π stacking) | 5.29 | ||||||
BACE 1 (4D8C) | Benperidol* | − 54.082 | − 42.994 | − 11.088 | − 1.254 | Thr72 (H bond) | 2.09515 |
Phe108 (H bond) | 2.13012 | ||||||
Asp32 (salt bridge) | 4.14004 | ||||||
Asp217 (salt bridge) | 4.27946 | ||||||
LY2886721# | − 42.84 | − 32.623 | − 10.224 | − 2.059 | Thr72 (H bond) | 1.88 | |
Gln73 (H bond) | 2.12 | ||||||
Thr220 (H bond) | 2.30 | ||||||
NMDA | Anisopirol* | − 36.533 | − 34.095 | − 2.437 | − 1.134 | Phe246 (H bond) | 1.91824 |
Trp223 (π–π stacking) | 5.25223 | ||||||
DCKA# | − 43.865 | − 28.096 | − 15.769 | − 3.422 | Pro124 (H bond) | 2.148 | |
Thr126 (H bond) | 1.740 | ||||||
Arg131 (two H bond) | 1.756 | ||||||
1.822 |