Table 1.
Top 20 potential hit compounds seeded for analysis after consensus docking of human furin protease. Shown in the table are their binding energy scores obtained from HYBRID and AutoDock Vina docking. RMSD values obtained from pose comparison are also presented
| Compound name | Binding energy (HYBRID docking (kcal.mol−1)) | Binding energy (AutoDock Vina docking (kcal.mol−1)) | RMSD value (Å) |
|---|---|---|---|
| Malvinidin-3-arabinoside | − 7.47553 | − 8.0 | 0.616 |
| 10′-hydroxyusambarensine | − 7.65450 | − 9.7 | 0.772 |
| Z-hymenialdisine | − 7.43515 | − 8.3 | 0.899 |
| Quercetin 3-O-arabinopyranoside | − 7.13269 | − 7.9 | 1.245 |
| ZINC000085967772 | − 7.13617 | − 9.3 | 1.252 |
| Z-debromohymenialdisine | − 7.07985 | − 7.4 | 1.405 |
| Abyssinone_IV | − 7.78757 | − 8.8 | 1.432 |
| Teucrol | − 7.23971 | − 8.2 | 1.499 |
| 6-bromo-N-methylaplysinopsin | − 9.17724 | − 7.4 | 1.554 |
| ( ±)-enterofuran | − 7.06213 | − 7.2 | 1.558 |
| ZINC000095485902 | − 7.07927 | − 7.3 | 1.589 |
| ZINC000014780903 | − 7.62793 | − 7.6 | 1.671 |
| Caulindole B | − 7.32471 | − 8.0 | 1.796 |
| ZINC000095486083 | − 7.91902 | − 8.4 | 1.800 |
| Rosmarinic acid | − 7.58047 | − 8.8 | 1.841 |
| N-E-caffeoyl tyramine | − 7.75178 | − 8.2 | 1.850 |
| Bidwillon_A | − 7.62793 | − 8.1 | 1.895 |
| Quercitrin | − 7.03509 | − 8.1 | 1.930 |
| Caulindole A | − 9.24793 | − 9.1 | 1.937 |
| Pinobanksin_3-(E)-caffeate | − 8.66655 | − 9.1 | 1.993 |