Molecular design of curcumin analogues with potent antioxidant properties and thermodynamic evaluation of their mechanism of free radical scavenge

Bulletin of the National Research Centre

Table 4 Gibbs free energy changes (∆_rG in kJ/mol) of scavenging CH₃OO· radical by curcumin derivatives at the B3LYP/6-311G/6-31G level in vacuum and water

Comp No.	HAT		SET-PT				SPLET
	∆_rG_BDE		∆_rG_AIP		∆_rG_PDE		∆_rG_PA		∆_rG_ETE
	Gas	Water	Gas	Water	Gas	Water	Gas	Water	Gas	Water
MCC 007 4-OH	18.50	16.65	477.47	− 74,396.72	− 458.97	74,413.37	− 215.33	− 62.49	233.82	79.14
MCC 007 16-OH	− 8.99	− 18.85	408.13	− 74,376.71	− 417.12	74,357.87	− 225.52	− 86.8	216.52	67.95
MCC 009 4-OH	16.63	17.62	472.35	− 74,381.47	− 455.72	74,399.09	− 213.96	− 61.8	230.60	79.43
MCC 009 16-OH	42.15	30.12	483.85	− 74,315.17	− 441.70	74,345.29	− 207.87	− 50.78	250.02	80.9
MCC 009 19-OH	− 54.94	− 71.15	573.46	− 74,304.04	− 628.40	74,232.89	− 230.14	− 71.91	175.20	0.767
MCC 015 3-OH	− 53.02	− 62.17	579.31	− 74,300.73	− 632.34	74,238.56	− 233.60	− 93.31	180.58	31.14
MCC 015 4-OH	14.17	2.788	489.21	− 74,272.35	− 475.04	74,275.14	− 233.89	− 86.12	248.06	88.9
MCC 015 16-OH	− 10.12	− 15.43	408.89	− 74,393.36	− 419.01	74,377.93	− 229.43	− 85.62	219.31	70.18