氨基儿茶酚类抗癌活性的量子化学研究

Quantum Chemical Study on the Anticancer Activity of Amino Group Catechol

用AM 1和RHF/ 4 31G水平abinitio计算 ,对氨基儿茶酚类的抗癌活性进行了初步研究 .结果表明 ,不同氨基取代下的氨基儿茶酚的抗癌活性与反映其还原性大小的最高占据轨道的能量和第一电离能有着密切的联系 .

AM1 method and ab initio calculations with RHF/4 31G have been applied to study the structures of amino group catechol [WT5,5”BZ] (R=CH 2NH 2,CH 2CH 2NH 2,CH 2CH 2NHCH 3 and CH(OH)CH 2NHCH(CH 3) 2) .The results obtained show that the anticancer activity of these four amino group catechol depend on the energies of the highest occupied molecular orbital E HOMO and the ionization energies I.The higher the highest occupied molecular orbital E HOMO and the lower the ionization energies I of catechol or its derivative is,the more the anticancer activity of catechol or its derivative is.