Table 1.
Structures, docking scores, ADMET parameter, and MM-GBSA ΔG-bind values of the selected target compounds.
| ||||||
|---|---|---|---|---|---|---|
| Entry No. | R | Docking Score |
QPPCaco | Aqueous Solubility Level | ADMET Absorption Level | MMGBSA ∆G Bind (kcal/mol) |
| SW-a |
|
−10.687 | 108.021 | 2 | 0 | −89.28 |
| S-SW-b |
|
−11.660 | 84.455 | 3 | 2 | −115.26 |
| R-SW-b |
|
−12.094 | 115.112 | 4 | 1 | −108.82 |
| SW-c |
|
−11.352 | 114.214 | 3 | 1 | −98.68 |
| SW-d |
|
−13.083 | 138.478 | 4 | 2 | −98.02 |
| SW-e |
|
−12.564 | 123.874 | 3 | 0 | −98.76 |
| SW-f |
|
−11.158 | 90.057 | 3 | 1 | −99.24 |
| SW-g |
|
−11.157 | 130.258 | 4 | 2 | −87.40 |
| SW-h |
|
−10.655 | 187.064 | 3 | 0 | −81.71 |
| SW-i |
|
−11.415 | 150.241 | 14 | 2 | −93.36 |
| 27 | - | −12.295 | 179.421 | 3 | 1 | −92.13 |
| 29 | - | −11.995 | 273.700 | 3 | 0 | −88.56 |