N,N-二甲基-2-[(5'-甲基-4'-噻吩-2"-基嘧啶-2'-基)硫]-乙基胺与DNA嵌插结合的研究

INSERTION COMBINATION STUDY OF N,M-DIMETHYL-2-[5'- METHYL4' -THIENYL- "PYRIMIDINYL- 2'-) -THIOL -ETHYLAMINE AND DNA

通过利用实验室自编程序CNDO/2计算了N,N-二甲基-2-[(5′-甲基-4′-噻吩-2′-基嘧啶-2′-基)硫]-乙基胺的电荷分布和总的Mulliken交迭布居,利用计算机分子绘图绘制了其分子的静电势图。该分子中,噻吩环上S的电荷分布值较正,分子的构象中又能很好地裸露在分子外,噻啶环上C的电荷分布值也较正,这些都有利于同DNA相互作用。

Charge distribution and total Mulliken overlap population of N, N-dimethyl-2-[(5'-methy]-4'-thienyl-2"-pyrimidiny]-2')-thio]-ethylamine are calculated through the computer program CNDO/2 of our own. Static electricity potential graph of the molecule is drawn having the aid of a computer. To S atom of thiophene ring,charge distribution value is comparatively positive and the atom well sticks out from the whole molecule. Charge distribution values of C atoms at pyrimidine are also positive,All these factors help interact with DNA.