Exploring the Molecular Mechanism of the Antioxidant Activity of Medicine and Food Homology Licorice Flavonoids Based on Pharmacophore Theory and Quantum Calculations

Table 5

Free energy of reaction under gas phase.

Compound (298.15K)	Reaction path	Reactive group	Free radicals	Reactant energy (kcal/mol)	Product energy (kcal/mol)	Free energy of reaction (kcal/mol)
Licochalcone B	HAT	R-OH (2)	(i) OH	−671402.58	−671391.31	11.27
		R-OH (3)	(ii) OH	−671402.58	−671405.11	−2.53
		R-OH (5)	(iii) OH	−671402.58	−671388.80	13.79
Isoliquiritigenin	HAT	R-OH (1)	(i) OH	−599558.57	−599531.26	27.31
		R-OH (2)	(ii) OH	−599558.57	−599559.86	−1.29
		R-OH (4)	(iii) OH	−599558.57	−599541.28	17.29
Retrochalcone	HAT	R-OH (2)	(i) OH	−624183.9521	−624190.26	−6.30
		R-OH (4)	(ii) OH	−624183.9521	−624181.48	2.47
Isoliquiritin	HAT	R-OH (8)	(i) OH	−982714.79	−982715.67	−0.87
		R-OH (9)	(ii) OH	−982714.79	−982726.09	−11.49