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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)