2-pyridone and 3-oxo-1,2,6-thiadiazine-1,1-dioxide derivatives: a new class of hydrogen bond equivalents of uracil

被引：1
|
作者：
Kawahara, S [1 ]
Uchimaru, T [1 ]
Taira, K [1 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058565, Japan
来源：
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2003年 / 17卷 / 5-6期
关键词：
hydrogen bonding; molecular orbital; substitution effect;
D O I：
10.1023/A:1026133912931
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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 UXSO2X-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.
引用
收藏
页码：329 / 334
页数：6
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