Ab initio molecular orbital evaluation of the hydrogen bond energy of base pairs formed between substituted 1-methylcytosine derivatives and 9-methylguanine.
The substitution effect on hydrogen bond energy of the Watson-Crick type base pair between 9-methylguanine (G) and chemically modified 1-methylcytosine (CX) derivatives was evaluated by ab initio molecular orbital theory. A remarkable trend was observed in the substitution effect of the hydrogen bond stability: Cytosine derivatives possessing an electron-donating group form stable base pairs with guanine. However, both the hydrogen bond distance and the charge distribution were not good indexes for the hydrogen bond status in CX-G base pairing.
Kawahara
S
S
National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8565, Japan.
Kobori
A
A
Taira
K
K
Sekine
M
M
Uchimaru
T
T
D020029:Base Pairing; D003596:Cytosine / Q000031:analogs & derivatives* / Q000737:chemistry*; D006147:Guanine / Q000031:analogs & derivatives* / Q000737:chemistry*; D006860:Hydrogen Bonding
C031532:1-methylcytosine; C116701:9-methylguanine; D006147:Guanine; D003596:Cytosine