Table 5.
The achieved docking results for the complexes of the studied molecule (C19H21ClN6O4) and standard drug (Trimethoprim) with antibacterial, antimalarial target proteins.
| Antimicrobial Activity | Target Protein | Docked Molecule | Binding Energy (kcal/mol) | Inhibition Constant (µM) | Hydrogen Bonds | Interacting Residues | Bond Distance (Å) |
|---|---|---|---|---|---|---|---|
| Antibacterial | 3ACX | C19H21ClN6O4 | −7.97 | 1.43 | 4 | ARG171 | 6.43 |
| TYR41 | 5.21 | ||||||
| SER19 | 5.99 | ||||||
| GLN165 | 3.54 | ||||||
| Trimethoprim | −8.09 | 1.18 | 3 | VAL133 | 3.86 | ||
| ASP48 | 3.57 | ||||||
| CYC44 | 4.06 | ||||||
| Antibacterial | 1VQQ | C19H21ClN6O4 | −6.43 | 19.23 | 4 | ASN159 | 3.66 |
| GLU161 | 3.82 | ||||||
| ASP323 | 3.74 | ||||||
| LYS322 | 3.60 | ||||||
| Trimethoprim | −7.66 | 2.43 | 4 | ASP323 | 4.30 | ||
| ASP323 | 5.00 | ||||||
| GLN 325 | 4.40 | ||||||
| GLU161 | 5.16 | ||||||
| Antibacterial | 1U72 | C19H21ClN6O4 | −7.00 | 7.4 | 2 | VAL115 | 3.71 |
| ALA9 | 3.80 | ||||||
| Trimethoprim | −7.78 | 1.97 | 3 | GLU30 | 3.95 | ||
| VAL8 | 5.23 | ||||||
| TYR121 | 6.05 | ||||||
| Antimalarial | 3QGT | C19H21ClN6O4 | −5.86 | 50.23 | 4 | ASN330 | 3.89 |
| GLN327 | 4.24 | ||||||
| ILE357 | 4.62 | ||||||
| ILE357 | 4.63 | ||||||
| Trimethoprim | −5.19 | 156.88 | 5 | GLN327 | 3.65 | ||
| GLN327 | 3.95 | ||||||
| LYS359 | 4.85 | ||||||
| LYS359 | 5.09 | ||||||
| ILE357 | 4.31 |