Effects of halogen substitution on Watson-Crick base pairing: a possible mechanism for radiosensitivity.
The halogen substituent effect on geometries and charge distributions of the A-T base pair derivatives was evaluated using density functional theory at B3LYP/6-31G* level. The results indicate that all of the substitutions affect geometries and charge distributions of the atoms contributing hydrogen bonds. These changes would be the reason of the radiosensitization of these compounds incorporating DNA.
Heshmati
Emran
E
Department of Biophysics, Faculty of Science, Tarbiat Modares University, Tehran, Iran.
Abdolmaleki
Parviz
P
Mozdarani
Hossein
H
Sarvestani
Amir Sabet
AS
D000225:Adenine / Q000737:chemistry*; D020029:Base Pairing; D004247:DNA / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D006860:Hydrogen Bonding; D011838:Radiation-Sensitizing Agents / Q000737:chemistry*; D013941:Thymine / Q000737:chemistry*
D006219:Halogens; D011838:Radiation-Sensitizing Agents; D004247:DNA; D000225:Adenine; D013941:Thymine