Table 7 Virtual screening of anthracene compounds with their binding affinities for manganese peroxidase.
No. | Compounds | Binding affinities with manganese peroxidase (kcal/mol) | rmsd/ub | rmsd/lb |
|---|---|---|---|---|
1. | Anthracene-2,6-dicarboxylic acid | − 9.3 | 7.548 | 0.03 |
2. | 1,4-Anthraquinone | − 9 | 2.744 | 0.27 |
3. | Anthraquinone | − 8.9 | 4.666 | 0.06 |
4. | 9-Anthracene-carboxylicacid | − 8.8 | 4.496 | 0.116 |
5. | 2-Hydroxyanthracene | − 8.7 | 7.522 | 5.977 |
6. | 9,10-Anthracenedicarboxaldehyde | − 8.7 | 5.643 | 0.146 |
7. | Anthracene-1,4,9,10-tetrol | − 8.7 | 6.921 | 4.527 |
8. | 1-Aminoanthracene | − 8.6 | 10.747 | 8.078 |
9. | 9,10-Anthracenediol | − 8.6 | 5.366 | 0.055 |
10. | 9-Anthraldehyde | − 8.6 | 4.565 | 0.03 |
11. | Anthracene-D10 | − 8.6 | 2.123 | 0.048 |
12. | Anthracene | − 8.6 | 4.875 | 0.076 |
13. | 9-Aminoanthracene | − 8.4 | 7.531 | 5.682 |
14. | Anthranol | − 8.3 | 4.773 | 2.155 |
15. | Anthracene-2,6-diamine | − 8.2 | 6.133 | 0.082 |
