Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase

Zhang, Xiang; Xiong, Chunhua

doi:10.1016/j.comptc.2011.06.021

Cited by 1 publication

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“…The vibrational analyses with M062X and PBE1PBE functional are not good enough according to experimental data [9]. The agreement with experimental data for on the dehydration reaction of the allicin calculations is achieved in [28] where (U)B3LYP/6-31+g(d,p) level calculation is used. The same calculation level (U)B3LYP/6-31+G(d,p) is used for theoretical studies on dissociation of the S-S bond in the allicin in [25] where results agree with the experimental data.…”

Section: Introductionmentioning

confidence: 84%

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On the Dimers Stability of Allicin and Its Derivatives Interacting with AT, GC, and DNA Bridge: DFT Study

Mačernis¹

2017

Journal of Chemistry

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Allicin and its derivatives are physiologically active molecules with many potential health benefits. It is not clear if they have a direct effect on DNA or protein. In order to elucidate the allicin and its derivatives’ effect on DNA base pairs, we investigated various complexes of base pair and its bridge with an allicin and its derivatives. The investigated allicin derivatives were (E)-Ajoene, (Z)-Ajoene, Amz121, and Bmz73 radicals. The DFT calculation results revealed that the investigated molecules would favor binding to bridge of the base pairs instead of directly affecting the base pairs. The Bmz73 radical could break DNA by change bonding in it because the Bmz73 radical significantly affected the P-O bond of the bridge of base pair.

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Section: Introductionmentioning

confidence: 84%

“…In the gas phase the dehydration reaction mechanism takes place easier for the allicin radical cation than for the protonated allicin [25]. According to other DFT analyses [28] it is more difficult in the intramolecular to transfer H atom during decomposition of allicin in ethanol.…”

Section: Introductionmentioning

confidence: 97%

On the Dimers Stability of Allicin and Its Derivatives Interacting with AT, GC, and DNA Bridge: DFT Study

Mačernis¹

2017

Journal of Chemistry

View full text Add to dashboard Cite

show abstract

Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase

Cited by 1 publication

References 20 publications

On the Dimers Stability of Allicin and Its Derivatives Interacting with AT, GC, and DNA Bridge: DFT Study

On the Dimers Stability of Allicin and Its Derivatives Interacting with AT, GC, and DNA Bridge: DFT Study

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