cAMP和cGMP与蛋白激酶相互作用的量子生物学研究(Ⅱ)——5′-甲叉-cAMP和cGMP的电子结构

A QUANTUM BIOCHEMICAL APPROACH TO THE INTERACTIONS OF CYCLIC AMP AND GMP WITH PROTEIN KINASE(Ⅱ)——THE ELECTRONIC STRUCTURES OF 5’-CH2-cAMP AND cGMP

本文使用CNDO/2方法完成了5′-甲叉-cAMP和cGMP整个分子的电子结构计算.基于得到的电荷分布,讨论了两种环核苷酸与蛋白激酶作用的可能机理和碱基在调节两种环核苷酸活性方面的可能作用,还分析了两种环核苷酸中存在的一些分子内氢键及其对稳定构象的作用.

In this paper we have calculated the electronic structures of the cyclic nucleotides cAMP and cGMP by means of the CNDO/2 method.On basis of the computed charge distributions in the molecules the possible interaction mechanism between the mentioned nucleotides and protein kinase has been discussed.We have showed that in this interactions the essential part perhaps is the sugar-cyclic phosphate one,and it includes electrostatic interactions of both 3’and 5’and exocyclic oxygen atoms and also the hydrogen bond interactions of oxygen atoms O3’,O5’and O2’.At the same time,we have also discussed the possible actions of bases in regulating activity of two cyclic nucleotides.In addition we have analyzed some hydrogen bonding in both nucleotides cyclic cAMP and cGMP.