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 3 Gibbs free energy changes (∆_rG in kJ/mol) of scavenging HOO· 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	15.26	14.02	515.49	− 74,398.17	− 500.23	74,412.20	− 256.59	− 63.66	271.85	77.68
MCC 007 16-OH	− 12.23	− 21.47	446.15	− 74,378.17	− 458.38	74,356.69	− 266.77	− 87.97	254.55	66.50
MCC 009 4-OH	13.40	14.99	510.37	− 74,382.92	− 496.98	74,397.91	− 255.22	− 62.98	268.62	77.97
MCC 009 16-OH	38.915	27.49	521.87	− 74,316.63	− 482.96	74,344.12	− 249.13	− 51.95	288.05	79.44
MCC 009 19-OH	− 58.18	− 73.77	611.48	− 74,305.49	− 669.66	74,231.72	− 271.40	− 73.09	213.22	− 0.69
MCC 015 3-OH	− 56.26	− 64.79	617.34	− 74,302.19	− 673.60	74,237.39	− 274.86	− 94.48	218.60	29.69
MCC 015 4-OH	10.93	0.16	527.23	− 74,273.80	− 516.30	74,273.96	− 275.15	− 87.29	286.08	87.45
MCC 015 16-OH	− 13.36	− 18.06	446.92	− 74,394.81	− 460.27	74,376.75	− 270.69	− 86.79	257.33	68.73