Table 1 Docking scores of the compounds docked against COX-2.

Name	MolDockScore^a	Rerank Score^b	Interaction^c	Internal^d	H-Bond^e	MW	LE1f.	LE3^g
SAPE	− 109.09	− 94.57	− 134.89	25.80	− 2.26	240.30	− 6.06	− 5.25
Ibuprofen	− 92.62	− 77.50	− 100.73	8.10	− 4.33	205.27	− 6.17	− 5.17
Indomethacin	− 102.12	− 84.89	− 132.26	15.11	− 5	357.78	− 4.71	− 3.39

^aE_Score = E_inter + E_intra, where E_inter is the ligand–protein interaction energy and E_intra is the internal energy of the ligand.
^bThe rerank score is a linear combination of E-inter between the ligand and the protein, and E-intra of the ligand weighted by pre-defined coefficients (more negative means more stable).
^cThe total interaction energy between the pose and the protein (kJ mol⁻¹ ) (more negative means more stable).
^dThe internal energy of the pose (the lesser the better).
^eHydrogen bonding energy (kJ mol⁻¹) (more negative means more stable).
^fLigand Efficiency 1: MolDock Score divided by Heavy Atoms count (more negative means more stable).
^gLigand Efficiency 3: Rerank Score divided by Heavy Atoms count (more negative means more stable).

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