Table 2.

Ranking of the ligands based on their Docking scores and RMSD values.

Rank	Ligand	Docking scores (kcal/mol)	Summary of RMSD	Overall stability assessment
1	Chrysophanic acid	−6.4	< 5 Å for 0–130 ns; 6–10 Å for remainder	Most stable overall, limited deviation
2	Esculetin	−6.3	1.5–4.5 Å for 0–130 ns; 5–11 Å thereafter	Very stable early on; moderate rise later
3	Control ligand	−4.3	< 3 Å for 0–230 ns; then rises sharply to 6–54 Å	Stable for long, then large instability
4	Aloe emodin	−6.4	< 5 Å for 0–70 ns; then 12–54 Å	Short early stability; large deviation
5	Aloesin	−7.4	< 16 Å for 0–220 ns; then 16–24 Å	Highest RMSD overall; significant fluctuations