Conformational and topological analysis of the charge density in guanine-α-dicarbonyl adducts at AM1 level

被引：3

作者：

Fidanza, NG ^{[1
]}

Valiensi, JP ^{[1
]}

Peruchena, NM ^{[1
]}

机构：

[1] Univ Nacl Nordeste, Fac Ciencias Exactas & Nat & Agrimensura, Area Fisicoquim, RA-3400 Corrientes, Argentina

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 504卷

关键词：

critical points; charge density; laplacian; Atoms in Molecules; molecular orbital calculations; alpha-dicarbonyl compounds; H-bonds; AM1; mutagenic compounds;

D O I：

10.1016/S0166-1280(00)00355-9

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：

The mutagenic activity molecular mechanism of the alpha-dicarbonyl compounds was related, by Rodriguez Mellado and coworkers, to the ability to form adducts with the guanine residues of the nucleic acids. In this work, we have made a conformational, structural and topological study, from a theoretical point of view, of the hydrogen bonding interactions in guanine-alpha-dicarbonyl adducts. The topological properties of the electronic charge density, based on the theory of Atoms in Molecules and the semiempirical AM1 molecular orbital methods, were calculated in the following adducts: G-glyoxal, I, G-methylglyoxal, II, G-phenylglyoxal, G-diacetyl, and G-diphenylglyoxal. The results obtained are compared with the available experimental data over mutagenicity on Salmonella typhimurium strain TA100. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：59 / 67

页数：9

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