Table 6 Mutant docking results by Autodock Vina.
Sr. no | Ligands | Binding affinity (Kcal/mol) | Rmsd/ub | Rmsd/lb | Ligand efficiency (kcal/mol/HA) |
|---|---|---|---|---|---|
1 | Indeno[1,2,3-cd] pyrene | − 10.5 | 0.000 | 0.000 | 0.47 |
2 | Benzo[a]pyrene | − 10.3 | 5.399 | 1.108 | 0.515 |
3 | Dibenz[a,h]anthracene | − 10.3 | 3.333 | 0.806 | 0.468 |
4 | Chrysene | − 10.2 | 3.622 | 1.183 | 0.566 |
5 | Pyrene | − 10.1 | 6.359 | 1.520 | 0.631 |
6 | Phenanthrene | − 10.1 | 5.246 | 1.240 | 0.721 |
7 | Anthracene | − 10.1 | 3.306 | 1.304 | 0.721 |
8 | Fluorene | − 10.1 | 6.360 | 1.018 | 0.776 |
9 | Dibenzothiophene | − 9.5 | 3.343 | 1.630 | 0.730 |
10 | Naphthalene | − 9.4 | 3.283 | 1.492 | 0.94 |
