Table 2.
E-values (Kcal/mol) and post-dock analysis of best pose of MBO and standard drugs with targets.
| Target Proteins |
MBO | STANDARD DRUGS | |||||
|---|---|---|---|---|---|---|---|
| E-Value (Kcal/mol) | No of H Bonds | Binding Residues Forming H Bonds | Standard | E-Value (Kcal/mol) | No of H Bonds | Binding Residues Forming H Bonds | |
| H+/K+ ATPase (PDB ID:5ylu) |
−7.4 | 1 | SER A:871 | Omeprazole | −8.2 | 3 | ALA A:339, CYS A:813, ASP A:137 |
| Muscarinic M1 (PDB ID:5CXV) |
−8.2 | 1 | SER A:109 | Pirenzepine | −8.7 | - | - |
| Histaminergic H2 (PDB ID: 7ul3) |
−6.2 | - | - | Ranitidine | −5.3 | 3 | ASN A:292, ALA A:232, LYS A:231 |
| Cox-1 (PDB ID:6y3c) |
−7.5 | 1 | GLN A:203 | Aspirin | −6.7 | 2 | THR A:206, HIS A:207 |
| Cox-2 (PDB ID:5f1a) |
−7.7 | 1 | SER A:530 | Aspirin | −6.8 | 2 | TYR A:385, VAL A:523 |
| TNF-α (PDB ID:4TSV) |
−5.4 | 1 | GLN A:67 | Aspirin | −4.9 | 2 | GLY A:68 GLN A:67 |
| NFkB (PDB ID: 1A3Q) |
−5.7 | 1 | ARG B:103 | Curcumin | −5.8 | 2 | SER B:108, THR B:149 |