In silico design of hydrazone antioxidants and analysis of their free radical-scavenging mechanism by thermodynamic studies

Beni-Suef University Journal of Basic and Applied Sciences

Table 2 Antioxidant properties of designed hydrazone derivatives calculated at the B3LYP/6-311G* level in a vacuum

Comp no.	HAT	SET-PT		SPLET		Spin density
Comp no.	BDE (KJ/mol)	AIP (KJ/mol)	PDE (KJ/mol)	PA (KJ/mol)	ETE (KJ/mol)	Spin density
MHD 017 2-OH	347.755	432.835	1236.742	1388.443	281.133	0.000225
MHD 017 4-NH	357.260	438.453	1240.628	1396.924	282.157	0.000573
MHD 017 8-NH	379.156	449.900	1251.077	1406.743	294.235	0.000255
MHD 017 10-OH	255.968	385.996	1191.793	1352.553	225.236	0.000121
MHD 017 11-NH	318.376	424.591	1215.607	1352.500	287.697	0.000583
MHD 017 12-OH	278.180	397.837	1202.164	1375.683	224.317	0.000123
MHD 017 13-NH	321.422	397.863	1245.38	1535.419	107.824	0.000604
MHD 017 14-OH	373.984	379.878	1315.927	1398.026	297.779	0.000217
MHD 021 2-OH	343.686	417.659	1247.848	1403.487	262.020	0.000217
MHD 021 4-NH	354.293	423.278	1252.836	1410.734	265.380	0.000553
MHD 021 8-NH	368.576	378.356	1312.041	1413.333	277.064	0.000396
MHD 021 10-OH	296.506	354.464	1263.863	1347.354	270.973	0.000181
MHD 021 12-NH	370.886	442.418	1250.289	1464.583	228.124	0.000717
MHD 021 14-NH	387.742	342.517	1367.045	1519.167	190.396	0.000746
MHD 022 2-OH	348.097	436.510	1233.407	1383.323	286.594	0.000222
MHD 022 4-NH	356.551	443.468	1234.904	1414.436	263.936	0.000571
MHD 022 8-NH	365.609	421.571	1265.859	1368.043	319.387	0.000382
MHD 022 10-OH	305.800	386.022	1241.599	1305.635	321.986	0.000219
MHD 022 12-OH	341.244	595.379	1067.686	1355.966	307.100	0.000316
MHD 022 14-SH	307.060	384.184	1244.697	1276.256	352.626	0.001080
Phenol	327.550	572.776	1076.594	1462.892	186.479