Table 3 Binding free energy calculation of the protein ligand complex using MM/GBSA methods
Compound ID | ΔG bind (Kcal/mol) | Interaction residues |
|---|---|---|
Maybridge_489 | − 55.951 | TYP_324, ASP_285, LYS_36, |
Enamine_87271 | − 52.317 | ARG-383, ASN-384 |
Specs_104059 | − 58.666 | TYR-324, GLN-322, PHE-11,SER-42 |