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Quantum Chemical Study on the Anticancer Activity of Amino Group Catechol

LI Yong hong (Institute of Chemistry and Biological Science,Jiangxi Normal University,Nanchang 330027,China)  
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.
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