Table 8 Details of best-docked complexes of proteins with least energy and main hydrogen bond interaction showed amino acid residues on the binding sites
Protein name and drug name | Type of docking | Docking score | Binding energy (kcal/mol) | Complex energy (kcal/mol) | Interacting residues |
|---|---|---|---|---|---|
Protein: 2WGJ DRUG-TEMOZOLOMIDE | DIRECT(P4) | 68.0813 | − 27.8584 | − 11,305.0830 | PRO1158, MET1160 |
Protein: 3ZBF DRUG-TEMOZOLOMIDE | PDB(P4) | 58.5464 | − 40.5732 | − 11,659.6814 | MET2029, GLU2027 |
Protein: 2XP2 DRUG- TEMOZOLOMIDE | RC(S1,P2) | 60.1738 | − 44.4725 | − 11,734.7565 | ARG1275, ASP1160, GLU1167 |