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A theoretical study on transition state of the antitumor drug: Gold(III)
dithiocarbamate derivative interaction with cysteine and DNA purine bases
抗肿瘤药物二硫代氨基甲酸衍生物与半胱氨酸及DNA嘌呤碱基的过渡态理论研究
dimethyl dithiocarbamate 二甲基二硫氨基甲酸
Interactions of hydrated AuIII(DMDT)Cl2(DMDT =N , N -dimethyldithiocarbamate) complexes
with sulfur-containing cysteine and DNA purine bases are performed using the density functional
theory (DFT) with the B3LYP/(LanL2DZ + 6-31G(d,p)/6-311++G (2d,2p)) functional. The
calculated energy profiles show that
水合的AuIII(DMDT)Cl2(DMDT = N,N -dimethyldithiocarbamate)配合物与含硫半胱氨酸和DNA嘌呤基地反应使用密度泛函理论(DFT)的B3LYP /(LanL2DZ +的意思(d,p)/ 6 - 311 + + G(2 d,2 p))这个方法功能来研究。（赝势基组，全电子基组，极化基组） 计算能源资料表明
The calculated energy profiles show that the corresponding activation barriers for the substitution
reactions of the
chloroaqua
complex are far lower than those of the diaqua complex except
adenine.
计算能源资料表明,除了腺嘌呤chloroaqua complex 替代反应相应的活化能垒远低于那些diaqua化合物
Remarkably, there exist intrinsic kinetic compe-titions among three active sites (S, N and O) of
cysteine. The N and S sites of cysteine are equally favorable
and superior to N7 of guanine in the reactions of the chloroaqua complex, whereas N7 of guanine
is the strongest and the soft metal center Au prefers N site of cysteine over S in those of the diaqua
complex, and the O site is the weakest in all reactions.
值得注意的是,在半胱氨酸内三个活性位点(S、N和O)存在本质的动力学竞争。在一水解化合物的反应中半胱氨酸的N和S位点同样有利 ，优与鸟嘌呤的N7,在这些二水解化合物的反应中金属中心金与N反应优于S，鸟嘌呤上的N7是最强的，在所有反应中O是最弱的
Moreover, to estimate the environmental effect, the inves-tigation of the activation free energies
for the substitution reactions in dependence of the dielectric con-stant e (4, 24 and 78.39) is
systematically performed, and it is demonstrated that the environmental effect
has only an impact on the reactions of the diaqua complex binding to cysteine to some extent.
此外,估计环境效应,系统的研究了取代反应活化能垒依赖的介电常数,同时还证明了环境效应
