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Table 2 Molecular interaction of drug targets with putative* and known inhibitor#

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