Table 4. Molecular Docking Interactions of 5a–j with Chain C of Protein 1DNU at GLN340 Amino Acid Residue.
| S. no. | cluster number | cluster rank | binding energy (kcal/mol) | no. of hydrogen bonds | H-bond ligand atoms | H-bond receptor atoms | binding interaction | bond length (Å) | H-bond type |
|---|---|---|---|---|---|---|---|---|---|
| 5a | 4 | 1 | –8.2531 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.4025 | donor |
| 5b | 1 | 4 | –9.2938 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.4223 | donor |
| 5c | 0 | 0 | –8.2422 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.3590 | donor |
| 5d | 5 | 5 | –8.6906 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.1219 | donor |
| 5e | 4 | 3 | –9.2858 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.3019 | donor |
| 5f | 19 | 0 | –8.0713 | 1 | 1 | 1 | ligand[P=O]···(HN)GLN340 | 2.4743 | donor |
| 5g | 0 | 0 | –7.7212 | 1 | 1 | 1 | ligand[P=O]···(HN)GLN340 | 2.3626 | donor |
| 5h | 0 | 1 | –8.2572 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.0139 | donor |
| 5i | 0 | 11 | –8.3254 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 1.9604 | donor |
| 5j | 0 | 1 | –8.4110 | 1 | 1 | 1 | ligand(P=O)···(HN)GLN340 | 2.3885 | donor |