an ab initio and aim investigation into the hydration of 2-thioxanthine从头开始,目的是调查2-thioxanthine的水合作用.pdfVIP

Yuan et al. Chemistry Central Journal 2010, 4:6 /content/4/1/6 RESEARCH ARTICLE Open Access An ab initio and AIM investigation into the hydration of 2-thioxanthine 1 1 1* 2 2* 3 Xiu-Xiang Yuan , Yan-Fang Wang , Xin Wang , Wenbo Chen , John S Fossey , Ning-Bew Wong Abstract Background: Hydration is a universal phenomenon in nature. The interactions between biomolecules and water of hydration play a pivotal role in molecular biology. 2-Thioxanthine (2TX), a thio-modified nucleic acid base, is of significant interest as a DNA inhibitor yet its interactions with hydration water have not been investigated either computationally or experimentally. Here in, we reported an ab initio study of the hydration of 2TX, revealing water can form seven hydrated complexes. Results: Hydrogen-bond (H-bond) interactions in 1:1 complexes of 2TX with water are studied at the MP2/6-311G (d, p) and B3LYP/6-311G(d, p) levels. Seven 2TX...H O hydrogen bonded complexes have been theoretically 2 identified and reported for the first time. The proton affinities (PAs) of the O, S, and N atoms and deprotonantion enthalpies (DPEs) of different N-H bonds in 2TX are calculated, factors surrounding why the seven complexes have different hydrogen bond energies are discussed. The theoretical infrared and NMR spectra of hydrated 2TX complexes are reported to probe the characteristics of the proposed H-bonds. An improper blue-shifting H-bond with a shortened C-H bond was found in one case. NBO and AIM analysis were carried out to explain the formation of improper blue-shifting H-bonds, and the H-bonding characteristics are discussed. Conclusion: 2TX can i