Hydration of DNA bases and compounds containing small rings -: A model for interactions of the ricin toxin A-chain.: A theoretical ab initio study

被引:11
作者
Zhanpeisov, NU
Leszczynski, J [1 ]
机构
[1] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA
[2] Boreskov Inst Catalysis, Novosibirsk 630090, Russia
[3] Osaka Prefecture Univ, Osaka 5998531, Japan
关键词
DNA bases; ricin; hydration; ab initio calculations; molecular interactions;
D O I
10.1023/A:1016644509369
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Ab initio quantum chemical calculations were performed for four neutral gas phase adenine and four pterin tautomers along with guanine and formycin bases. The water complexes of the lowest energy tautomers of these bases have been studied to mimic their interaction with the ricin toxin A chain (RTA). The water molecules create a full first hydration shell around the bases. Full geometry optimizations without any constraints on the planarity of these hydrated complexes were carried out at the HF/6-31G(d,p) level. Single point calculations were also performed at the correlated MP2/6-31G(d,p)//HF/6-31G(d,p) level of theory. Hydration energies were corrected for the basis set superposition error. Hydration energies of adenine and formycin are predicted to be lower (in magnitude) than those for the pterin and guanine. Due to these properties, two pterin tautomers can be considered as potentially useful inhibitors of RTA.
引用
收藏
页码:121 / 126
页数:6
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