Table 1 Types of interactions and amino acid residues between the target protein and some designed inhibitors
S/N | Binding affinity (kcal/mol) | Hydrogen bonding and amino acid residues with bond length (Å) | Hydrophobic interactions and amino acid residues | Other interactions and amino acid residues |
|---|---|---|---|---|
39b | − 10.5 | ARG52 (2.38665) ARG52 (2.46439) | PHE319, PHE319 ILE116, ALA117, ALA117 ILE116, ILE483, PHE43, PHE325, ALA117, VAL120 | ASP475 (Electrostatic) |
39c | − 10.2 | ARG52 (2.28487) ARG52 (2.36122) | PHE319, PHE319, PHE325, ALA48, ALA117, VAL120 | ASP46 (Electrostatic) PHE325 (Halogen) |
39f | − 10 | ARG52 (2.42665) ARG52 (2.30477) | PHE319, PHE319, ALA117 ALA428, VAL327, ALA48, ARG52, ALA117, VAL120 | – |
39g | − 10.7 | ARG52(2.39222) ARG52 (2.52234) | PHE319, PHE319, THR315, GLN316, ALA117, ALA117 ALA428, VAL327, ILE116, PHE325, ALA117, VAL120 | ASP475 (Electrostatic) |
39m | − 10.6 | ARG52 (2.40652) ARG52 (2.45719) | PHE319, PHE319, PHE325 ALA117, ALA479, LE483, VAL327, PHE319, PHE325 ALA117, VAL120 | ASP475 (Electrostatic) |
Lumateperone (Referenced drug) | − 9.7 | PHE319 (3.52353) | PHE319, PHE325, ALA48 ARG52, PHE319, PHE319, ALA117, VAL120 | PHE325 (Halogen) |