The Journal of Physical Chemistry B
ARTICLE
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product is predicted to be formed: that corresponding to a HAT
process from site 3.
’ CONCLUSIONS
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The experimental findings suggest that SAC is better scaven-
ger of •OH than it is of ROO• and that the existence of an allyl
group attached to the sulfur atom of cysteinyl group is important
for the antioxidant capacity of SAC.
The computational findings suggested that SAC, SBC, and
SPC can be proposed as excellent •OH scavengers, while SAC is
only a modest HOO• scavenger.
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The calculated overall rate coefficient of the SAC reaction with
•OH was found to be close to the diffusion limit, and more than
106 times larger than that involving HOO•.
SAC was found to react with HOO• twice as fast as allicin and
much slower than 2-propenesulfenic acid.
A wide product distribution is expected for the OH• reactions
with SAC, SBC, and SPC, while for the HOO• reactions only one
product is predicted: that corresponding to a HAT process from
site 3.
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Finally, based on its protective effects against free radicals,
SAC can be proposed as a therapeutic agent or as a dietary
supplement.
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’ AUTHOR INFORMATION
Corresponding Author
*E-mail: agalano@prodigy.net.mx or agal@xanum.uam.mx(A.G.);
maldonado.perla@gmail.com (P.D.M.).
(31) Galano, A.; Macías-Ruvalcaba, N. A.; Campos, O. N. M.;
Pedraza-Chaverri, J. J. Phys. Chem. B 2010, 114, 6625.
(32) Young, D. Computational Chemistry: A Practical Guide for
Applying Techniques to Real World Problems; John Wiley & Sons: New
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’ ACKNOWLEDGMENT
This work was supported by CONACYT 103527 (P.D.M.)
and PAPIIT IN2019101 (J.P.-C.). A.G. thanks Laboratorio de
Visualizaciꢀon y Cꢀomputo Paralelo at UAM-Iztapalapa for access
to its computer facilities. J.R.A.-I. thanks the Direcciꢀon General
de Servicios de Cꢀomputo Acadꢀemico (DGSCA) at Universidad
Nacional Autꢀonoma de Mꢀexico.
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Petersson, G. A.; et al. Gaussian 09, revision A.08; Gaussian, Inc.:
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dx.doi.org/10.1021/jp208233f |J. Phys. Chem. B 2011, 115, 13408–13417