Table 3 Docking scores and energies of rutin with crystal structures of colon cancer 2HQ6 and butyrylcholinesterase 6EMI
Mol | Colon cancer 2HQ6 | ||||||
|---|---|---|---|---|---|---|---|
S | rmsd_refine | E_conf | E_place | E_score1 | E_refine | E_score2 | |
Rutin | − 7.68511 | 2.349049 | 132.271 | − 123.92 | − 13.0537 | − 49.3727 | − 7.68511 |
Rutin | − 7.60016 | 2.348212 | 126.5045 | − 103.569 | − 12.23 | − 44.203 | − 7.60016 |
Rutin | − 7.39895 | 1.889362 | 129.7233 | − 150.22 | − 14.7096 | − 48.5907 | − 7.39895 |
Rutin | − 7.3079 | 1.897974 | 129.4777 | − 110.06 | − 12.5711 | − 45.2671 | − 7.3079 |
Rutin | − 6.99121 | 1.554326 | 138.5355 | − 87.1548 | − 12.5681 | − 40.8826 | − 6.99121 |
| Â | Butyrylcholinesterase 6EMI | ||||||
|---|---|---|---|---|---|---|---|
Rutin | − 9.50333 | 1.890657 | 152.8203 | − 75.8811 | − 13.4338 | − 53.1697 | − 9.50333 |
Rutin | − 9.29916 | 2.056552 | 130.7517 | − 118.942 | − 14.2454 | − 51.3429 | − 9.29916 |
Rutin | − 9.04007 | 3.989687 | 278.5143 | − 73.1489 | − 14.115 | − 54.701 | − 9.04007 |
Rutin | − 8.99539 | 2.91718 | 147.4303 | − 120.081 | − 14.2492 | − 58.3387 | − 8.99539 |
Rutin | − 8.81397 | 2.213047 | 134.2875 | − 71.2674 | − 15.1458 | − 46.3784 | − 8.81397 |