Table 2.

Docking of curcumin, capsaicin and their combined form at the active pocket of protein molecules

Protein	Ligand	DE	BE	IE	TE	IC	USE	H-Bonds	Bonding amino acid
COX-2	Cur	− 10.366	− 3.90	− 2.89	3.58	1.39 mM	− 2.89	7	(2)His351, Gln565, Gln350, Arg109, Leu359, Asp347
	Cap	− 8.757	− 3.80	− 1.67	3.28	1.63 mM	− 1.67	2	Ala562, Gln350
	Cur + Cap	− 10.823	− 4.24	− 3.00	3.58	775.25 µM	− 3.00	–	–
IL-6	Cur	− 10.856	− 4.49	− 2.79	3.58	511.14 µM	− 2.79	2	Gln75, Cys73
	Cap	− 9.634	− 4.78	− 1.57	3.28	311.41 µM	− 1.57	3	Gln183, Cys73, Ser176
	Cur + Cap	− 10.189	− 5.35	− 1.55	3.28	118.98 µM	− 1.55	–	–
TGF-β	Cur	− 11.895	− 5.61	− 2.70	3.58	76.68 µM	− 2.70	4	(2)Arg25, (2)Lys37
	Cap	− 11.243	− 5.76	− 1.90	3.58	60.02 µM	− 1.90	4	(2)Arg25, (2)Tyr91
	Cur + Cap	− 9.439	− 5.83	− 0.33	3.28	53.42 µM	− 0.33	–	–

_{Cur curcumin, Cap capsaicin, Cur + Cap curcumin + capsaicin, DE docking energy (kJ/mol), BE binding energy (kcal/mol), IC inhibitory constant, IE internal energy, TE torsional energy (kcal/mol), USE unbound system’s energy (Kcal/mol), Cluster RMSD: 0.00}