Table 5 Molecular interaction of Benperidol with different protein targets
From: In silico repurposing of antipsychotic drugs for Alzheimer’s disease
AChE (4EY6) | BuChE (1P0M) | MAO A (2Z5X) | BACE 1 (4D8C) | BACE 1 (3L5E) | NMDA (1PBQ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Glide energy | Interacting residue | Glide energy | Interacting residue | Glide energy | Interacting residue | Glide energy | Interacting residue | Glide energy | Interacting residue | Glide energy | Interacting residue |
− 46.208 | Trp286 (π–π stacking) Tyr337 (π–π stacking) His447 (π–π stacking) Ser293 (H bond) Phe295 (H bond) | − 44.437 | Ser287 (H bond) Phe329 (π–π stacking) Trp231 (π–π stacking) | − 54.432 | Phe208 (H bond) Phe208 (π-cation) | − 54.082 | Thr72 (H bond) Phe108 (H bond) Asp32 (salt bridge) Asp217 (salt bridge) | − 48.264 | Trp137 (H bond) Tyr132 (π-cation) Arg189 (π-cation) Asp93 (salt bridge) | − 37.114 | Asn128 (H bond) |