Table1 Comparative analysis of physicochemical properties, binding scores, and MMGBSA values of selected ligands in docked and undocked states.
Ligand | Slog-P | TPSA | LVS Score (kcal/mol per non-hydrogen atom) | MMGBSA (kcal/mol) |
|---|---|---|---|---|
AG2P1001 (Undocked) | −16 | 114.9 | - | - |
AG2P1001 (Docked) | −16 | 3149 | −14.03 | −38.75 |
Hypocrellin A2 (Undocked) | 4 | 148.8 | - | - |
Hypocrellin A2 (Docked) | 4 | 148.8 | −12.953 | −37.44 |
Stictic Acid (Undocked) | 2.7 | 128.6 | - | - |
Stictic Acid (Docked) | 2.7 | 128.6 | −8.817 | −32.76 |
Viola Styrene (Undocked) | 3.6 | 38.7 | - | - |
Viola Styrene (Docked) | 16 | 38.7 | −8.28 | −34.62 |
Hypericin (Undocked) | 5.6 | 155.5 | - | - |
Hypericin (Docked) | 5.6 | 155.5 | −14.351 | −40.36 |
