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 2 Antioxidant properties of designed curcumin derivatives calculated at the B3LYP/6-311G/6-31G level in vacuum and water. wce

Comp No	HAT		SET-PT				SPLET				Radical spin density
	BDE (kJ/mol)		AIP (kJ/mol)		PDE (kJ/mol)		PA (kJ/mol)		ETE (kJ/mol)
	Gas	Water	Gas	Water	Gas	Water	Gas	Water	Gas	Water
MCC 007 4-OH	338.62	1664.99	314.61	− 1138.45	1316.45	1639.94	1380.12	340.13	280.32	138.17	2.32 × 10⁻⁴
MCC 007 16-OH	309.24	1640.23	385.21	− 1190.72	1275.23	1612.42	1367.07	335.80	263.99	109.08	2.23 × 10⁻⁴
MCC 009 4-OH	337.20	1666.04	381.14	− 1133.78	1277.88	1608.80	1381.49	369.88	277.54	135.78	2.35 × 10⁻⁴
MCC 009 16-OH	363.77	1694.05	392.64	− 1147.93	1292.95	1650.97	1386.82	370.41	298.78	132.63	2.41 × 10⁻⁴
MCC 009 19-OH	262.77	1591.29	480.51	− 1075.44	1104.08	1475.71	1362.35	339.24	222.24	30.40	2.30 × 10⁻⁴
MCC 015 3-OH	263.87	1593.99	485.66	− 1071.81	1100.03	1474.80	1358.25	323.44	227.10	79.55	2.14 × 10⁻⁴
MCC 015 4-OH	332.95	1664.57	397.26	− 1068.74	1257.51	1542.30	1363.37	335.93	296.52	140.83	2.42 × 10⁻⁴
MCC 015 16-OH	308.85	1639.47	315.61	− 1207.24	1315.06	1655.69	1358.59	332.73	267.30	112.52	2.25 × 10⁻⁴
Phenol	327.55	1632.72	572.78	− 1132.24	1076.59	1497.69	1462.89	141.47	186.48	300.24