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 3 The reaction Gibbs free energy (∆_rG in kJ/mol) of scavenging HOO· radical by hydrazone antioxidants at the B3LYP/6-311G* level in a vacuum

Comp no.	HAT	SET-PT		SPLET
Comp no.	∆ _r G _BDE	∆ _r G _AIP	∆ _r G _PDE	∆ _r G _PA	∆ _r G _ETE
MHD 017 2-OH	24.580	562.647	− 538.067	− 248.081	272.661
MHD 017 4-NH	36.158	568.870	− 532.711	− 238.130	274.289
MHD 017 8-NH	56.217	580.159	− 523.942	− 227.655	283.872
MHD 017 10-OH	− 66.310	515.782	− 582.097	− 283.683	217.368
MHD 017 11-NH	− 2.200	554.351	− 556.551	− 283.735	281.535
MHD 017 12-OH	− 43.340	527.702	− 571.044	− 260.473	217.132
MHD 017 13-NH	1.4492	527.754	− 526.305	− 101.447	102.896
MHD 017 14-OH	49.286	510.584	− 461.298	− 237.894	287.180
MHD 021 2-OH	20.353	547.104	− 526.751	− 232.538	252.891
MHD 021 4-NH	33.034	553.484	− 520.450	− 223.506	256.540
MHD 021 8-NH	45.636	509.612	− 463.976	− 219.699	265.336
MHD 021 10-OH	− 24.410	486.298	− 510.710	− 285.652	261.240
MHD 021 12-NH	51.255	573.701	− 522.446	− 168.686	219.941
MHD 021 14-NH	67.166	474.378	− 407.213	− 115.204	182.370
MHD 022 2-OH	25.105	566.586	− 541.481	− 252.728	277.833
MHD 022 4-NH	36.027	574.173	− 538.146	− 243.591	279.618
MHD 022 8-NH	42.696	552.749	− 510.053	− 265.436	308.131
MHD 022 10-OH	− 14.650	516.806	− 531.451	− 327.765	313.120
MHD 022 12-OH	19.775	724.352	− 704.577	− 278.458	298.233
MHD 022 14-SH	− 13.910	515.677	− 529.587	− 356.068	342.158