Decoding Aging: Understanding the Complex Relationship among Aging, Free Radicals, and GSH
Table 1
Theoretical global and local descriptors for 3,5-DMB, N-acetyl cysteine, cysteine, and GSH.
Compound
3,5-DMB
Global descriptors
μ (eV)
μ- (eV)
μ+ (eV)
η (eV)
S (1/eV)
ω (eV)
ω- (eV)
ω+ (eV)
-5.1062
-6.8024
-3.4100
3.0180
0.1657
3.4198
6.0687
1.5254
Local softness
C=C (C3–C4)
0.0066
C=O
0.0046
N-acetyl cysteine1
Global descriptors
μ (eV)
μ- (eV)
μ+ (eV)
η (eV)
S (1/eV)
ω (eV)
ω- (eV)
ω+ (eV)
-3.8521
-6.2548
-1.4493
4.8055
0.1040
1.5439
4.0706
0.2186
Local softness
SH
0.0452
Cysteine
Global descriptors
μ (eV)
μ- (eV)
μ+ (eV)
η (eV)
S (1/eV)
ω (eV)
ω- (eV)
ω+ (eV)
-3.3075
-6.0074
-0.6076
5.3998
0.0926
1.0129
3.3417
0.0342
Local softness
SH
0.0318
GSH
Global descriptors
μ (eV)
μ- (eV)
μ+ (eV)
η (eV)
S (1/eV)
ω (eV)
ω- (eV)
ω+ (eV)
-3.6495
-5.8221
-1.4286
4.3936
0.1138
1.4957
3.8576
0.2322
Local softness
SH
0.0246
3,5-DMB: 3,5-dimaleimylbenzoic acid, GSH: reduced Glutathione, μ: chemical potential, μ-: donating potential, μ+: acceptor potential, η: global hardness value, S: global softness, ω: Electrophilicity index, ω-: electron-donating power, ω+: electron-accepting power, eV: electronvolt. 1Global local indexes of reactivity for N-acetyl cysteine were taken from published data [8, 13].
