Table 6 Molecular Docking analysis of PAHs derivatives with peptide.
Sr no. | Compounds | Binding affinities | rmsd/ub | rmsd/lb |
|---|---|---|---|---|
1. | Benzo[a]pyrene | -9.6 | 0 | 0 |
2. | Indeno[1,2,3-cd]pyrene | -9.5 | 0 | 0 |
3. | Benzo[g, h,i]perylene | -9.2 | 0 | 0 |
4. | Dibenz[a, h]anthracene | -9.2 | 0 | 0 |
5. | Coronene | -9.1 | 0 | 0 |
6. | Benzo[k]fluoranthene | -9 | 0 | 0 |
7. | Benzo[b]fluoranthene | -8.9 | 0 | 0 |
8. | Chrysene | -8.7 | 0 | 0 |
9. | Pyrene | -7.8 | 0 | 0 |
10. | Fluoranthene | -7.6 | 0 | 0 |
11. | Phenanthrene | -7.2 | 0 | 0 |
12. | Anthracene | -7.1 | 0 | 0 |
13. | Acenaphthene | -6.5 | 0 | 0 |
14. | Acenaphthylene | -6.5 | 0 | 0 |
15. | Naphthalene | -5.8 | 0 | 0 |
