Kawahara Shun-ichi, Uchimaru Tadafumi, Taira Kazunari
National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki, 305-8565, Japan.
J Comput Aided Mol Des. 2003 May-Jun;17(5-6):329-34. doi: 10.1023/a:1026133912931.
Hydrogen bond complex stability between adenine (A) and hydrogen bond equivalents of uracil: 2-pyridone derivatives (U(X2O)X) and 3-oxo-1,2,6-thiadiazine-1,1-dioxide derivatives (U(SO2)X) was studied, and as the result, the hydrogen bond energy of U(X2O)X-A and a complex of UX(SO2)X-A, was about 1.5 kcal/mol more stable than that of the corresponding adenine-uracil derivatives complex, respectively. The energy difference between the imide tautomer and enol tautomer was smaller than those of uracil derivatives. U(SO2)F can form a stable complex with A, and its imide tautomer is stable.
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