Structure of cis-[Pt(NH_(3))(2-picoline)]^(2+)and DNA adduct and its bonding characteristics  

作　　者：JIA Muxin, LIU Kai, YANG Zuoyin & CHEN GuangjuDepartment of Chemistry, Beijing Normal University, Beijing 100875, China Beijing General Research Institute of Mining and Metullargy, Beijing 100044, China 

出　　处：《Science China Chemistry》2004年第1期67-74,共8页中国科学（化学英文版）

基　　金：This work was supported by the National Natural Science Foundation of China(Grant Nos.20271009,20231010,29992590-1);the Major State Basic Research Development Programs(Grant No.G2000078101);the Key Research Projection of the Foundation for University Key Teacher;the Scientific Research Foundation for the Returned Overseas Chinese Scholars by the Ministry of Education.

摘　　要：Several methods including molecular mechanics, molecular dynamics, ONIOM that combines quantum chemistry with molecular mechanics and standard quantum chemistry are used to study the configuration and electron structures of an adduct of the DNA segment d(ATACATG*G*TACATA)·d(TATGTACCATGTAT) with cis-[Pt(NH3)(2-Picoline)]2+. The investigation shows that the configuration optimized by ONIOM is similar to that determined by NMR. Strong chemical bonds between Pt of the complex and two N7s of neighboring guanines in the DNA duplex and hydrogen bond between the NH3 of the complex and O6 of a nearby guanine have a large impact on the configuration of the adduct. Chemical bonds, the aforementioned hydrogen bond, and the interaction between a methyl of the complex and a methyl of the base in close proximity are critical for the complex to specifically recognize DNA.Several methods including molecular mechanics, molecular dynamics, ONIOM that combines quantum chemistry with molecular mechanics and standard quantum chemistry are used to study the configuration and electron structures of an adduct of the DNA segment d(ATACATG*G*TACATA)d(TATGTACCATGTAT) with cis-[Pt(NH3)(2-Picoline)]2+. The investigation shows that the configuration optimized by ONIOM is similar to that determined by NMR. Strong chemical bonds between Pt of the complex and two N7s of neighboring guanines in the DNA duplex and hydrogen bond between the NH3of the complex and O6 of a nearby guanine have a large impact on the configuration of the adduct. Chemical bonds, the aforementioned hydrogen bond, and the interaction between a methyl of the complex and a methyl of the base in close proximity are critical for the complex to specifically recognize DNA.

关 键 词：cis-[PtCl2(NH3)(2-Pic)]  DNA segment  ONIOM  MOLECULAR mechanics  MOLECULAR dynamics. 

分 类 号：O641[理学—物理化学]