Force field for platinum binding to adenine and guanine taking into account flexibility of nucleic acids bases

被引：16

作者：

Chval, Z

Sip, M ^{[2
]}

机构：

[1] Acad Sci Czech Republ, Inst Plant Mol Biol, CR-37005 Ceske Budejovice, Czech Republic

[2] Univ S Bohemia, Fac Biol Sci, CR-37005 Ceske Budejovice, Czech Republic

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 10期

关键词：

D O I：

10.1021/jp973351h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Many metal-based antitumor drugs such as cis-diamminedichloroplatinum(II) (cisplatin) bind to purine nucleic acid (NA) bases via N7. On the basis of ab initio quantum mechanics calculations using [Pt(NH3)(3) purine](2+) (where purine = adenine or guanine) as a model system, we show that the common assumption of planarity of NA bases leads to an overestimation of the platinum out-of -plane bending molecular mechanics constant in certain cases by more than 50%. New values of force-field parameters are given, and some of the implications on molecular mechanics computations of platinum nucleic acid adducts are discussed.

引用

收藏

页码：1659 / 1661

页数：3

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