Table 1.
Sample no. | Drug | Run | Binding energy ∆Gb (kcal/mol) | Intermolecular energy | Torsional energy | Internal energy | Histogram | Inhibition constant | Binding residues |
---|---|---|---|---|---|---|---|---|---|
1 | Alpha pinene | 3 | −6.24 | −6.24 | 0 | −0.10 | 10 | 26.88 | PRO409 |
2 | Anethol | 3 | −5.53 | −6.13 | 0.60 | −0.15 | 2 | 88.46 | GLN431 |
3 | Apigenin | 1 | −5.66 | −6.85 | 1.19 | −0.81 | 5 | 71.52 | TYR495 |
4 | Aucubin | 1 | −5.79 | −8.77 | 2.98 | −1.57 | 2 | 57.34 | SER428 |
5 | Carotol | 4 | −5.12 | −5.72 | 0.60 | −0.09 | 2 | 176.14 | PHE447 |
6 | Cinnamic aldehyde | 2 | −5.38 | −5.98 | 0.60 | −0.10 | 3 | 113.02 | ALA448 |
7 | Coriandrol | 8 | −5.53 | −7.02 | 1.49 | −0.26 | 6 | 88.67 | ARG479 |
8 | Ginkgolide | 8 | −15.99 | −16.88 | 0.89 | −0.19 | 7 | 1.92 | ASN487 |
9 | Phyllantidine | 5 | −7.38 | −7.38 | 0 | 0.00 | 2 | 3.89 | TYR495 |
10 | Zivulgarin | 9 | −5.74 | −10.51 | 4.77 | 192.63 | 3 | 62.18 | TRP465 |