Table 1.

The XP docking scores, MM-GBSA estimations and experimental free energies (kcal/mol) of compounds 1–5 and reference drugs (indomethacin, and diclofenac) with COX-1, COX-2, and 5-LOX proteins.

Compounds	COX-1			COX-2			5-LOX
	GlideScore (kcal/mol)	Free energy (kcal/mol)		GlideScore (kcal/mol)	Free energy (kcal/mol)		GlideScore (kcal/mol)	Free energy (kcal/mol)
	XP	MM-GBSA	exp	XP	MM-GBSA	exp	XP	MM-GBSA	exp
1	− 7.3	− 9.9	− 6.3	− 9.3	− 30.6	− 6.5	− 7.8	− 18.4	− 6.2
2	− 8.0	5.6	− 6.2	− 9.4	− 15.1	− 6.4	− 7.1	− 34.0	− 6.3
3	− 10.1	− 15.0	− 6.8	− 10.2	− 36.8	− 6.9	− 5.2	− 42.1	− 6.5
4	− 10.1	− 57.7	− 6.9	− 9.6	− 39.2	− 7.0	− 6.1	− 35.1	− 6.3
5	− 10.2	− 55.3	− 6.7	− 9.9	− 38.9	− 6.9	− 5.3	− 50.0	− 6.5
Indomethacin	− 9.6	− 47.5	− 6.8	− 4.0	− 29.1	− 6.9	− 5.7	− 45.0	ND
Diclofenac	− 6.2	− 12.6	ND	− 8.9	− 49.6	ND	− 7.3	− 26.6	− 6.3

ND Not done.