![]() ![]() Wang X, Liu R, Yang Y, Zhang M (2015) Isolation, purification and identification of antioxidants in an aqueous aged garlic extract. Kaschula CH, Hunter R, Hassan HT, Stellenboom N, Cotton J, Zhai XQ, Parker MI (2011) Anti-proliferative activity of synthetic ajoene analogues on cancer cell-lines. Breast Cancer Res Treat 138:69–79Ĭhoi YH, Park HS (2012) Apoptosis induction of U937 human leukemiacells by diallyl trisulfide induces through generation of reactive oxygen species. Biotech Histochem 91:389–395Ĭhandra-Kuntal K, Lee J, Singh SV (2013) Critical role for reactive oxygen species in apoptosis inductionand cell migration inhibition by diallyl trisulfide, a cancer chemopreventive component of garlic. Mahmoud YI, Riad NH, Taha H (2016) Garlic attenuates histological and histochemical alterations in livers of Schistosoma mansoni infected mice. ![]() Müller A, Eller J, Albrecht F, Prochnow P, Kuhlmann K, Bandow JE, Slusarenko AJ, Ingo L, Leichertn O (2016) Allicin induces thiol stress in bacteria through S-allylmercapto modification of protein cysteines. Wang H, Li X, Li K, Tian J, Li J (2016) Diallyl trisulfide induces osteosarcoma cell apoptosis through reactive oxygen species-mediated downregulation of the PI3K/Akt pathway. Chem Eur J 18:8024–8027Ĭhung LY (2016) The antioxidant properties of garlic compounds: allyl cysteine, alliin, allicin, and allyl disulfide. Rodriguez-Muñiz GM, Marin LM, Lhiaubet-Vallet V, Miranda MA (2012) Reactivity of nucleosides with a hydroxyl radical in non-aqueous medium. Ristow M (2014) Mitohormesis explains ROS-induced health benefits. Halliwell B, Gutteridge JMC (2007) Free radicals in biology and medicine4th edn. Morgan B, Van Laer K, Owusu T, Ezerina D, Pastor-Flores D, Amphonsah P, Tursch A, Dick TP (2016) Real-time monitoring of basal H 2O 2 levels with peroxiredoxin-based probes. Schieber M, Chandel NS (2014) ROS function in redox signaling and oxidative stress. Thus, we elucidated the thermodynamic and kinetic feasibility of the proposed oxidation reactions.Ĭasabó J, Gispert I (2007) Estructura atómica y enlace químico. When the solvent effect is taken into account, the four DFT functionals employed designate R3 (a subtraction reaction) as the fastest reaction. Intrinsic reaction coordinate (IRC) calculations were performed for the three reactions, and their rates and equilibrium constants were calculated. The respective structures of transition states (TSs) were found. Three potential reactions were proposed according to results of Fukui function in reactions 1 and 2, the hydroxyl radical attacks the sulfur atom breaking the disulfide bond and the reaction 3 is a hydrogen atom subtraction reaction. The calculations were carried out in both gas and aqueous phases using the SMD model (density-based solvation model). An in silico analysis of the oxidation mechanism of allyl methyl disulfide (AMDS) by hydroxyl radical was achieved at DFT level using B3LYP, CAM-B3LYP, M06-2X, and BMK functionals and 6-311++G(3df,2p) triple-zeta basis set.
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