The geometry and electronic structure of Aristolochic acid : possible implications for a frozen resonance
作者： Sergio Manzetti , Tian Lu
DOI: 10.1002/POC.3111
关键词:
摘要: Molecular mutagens and carcinogens are structures which carry chemical and electronic properties that disturb and interact with the genomic machinery. Principally, a rule of thumb for carcinogens is that carcinogens are expected to introduce covalent irreversible bonding to one or several types of DNA bases, causing errors in the reading frame for the polymerases. 8‐methoxy‐6‐nitrophenanthro [3, 4‐d][1, 3] dioxole‐5‐carboxylic acid, better known as Aristolochic acid (AA1) is a recognized carcinogen which causes urotherial cancer …
sci-hub.se 参考文章(69)
Alejandro Toro-Labbé, Theoretical aspects of chemical reactivity Elsevier. ,(2007)
Eduard Matito, Jordi Poater, Miquel Sol, Aromaticity Analysis by Means of the Quantum Theory of Atoms in Molecules Wiley‐VCH Verlag GmbH & Co. KGaA. pp. 399- 423 ,(2007) , 10.1002/9783527610709.CH15
F Richard, R Bader, Atoms in molecules : a quantum theory Clarendon Press. ,(1990)
Chérif F Matta, Russell J Boyd, The Quantum theory of atoms in molecules : from solid state to DNA and drug design Wiley-VCH. ,(2007)
Peter Politzer, Jane S. Murray, Chapter 8 The average local ionization energy: concepts and applications Theoretical and Computational Chemistry. ,vol. 19, pp. 119- 137 ,(2007) , 10.1016/S1380-7323(07)80009-4
The crystal structure of benzene at — 3°C Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 247, pp. 1- 21 ,(1958) , 10.1098/RSPA.1958.0167
H.L Schmider, A.D Becke, Chemical content of the kinetic energy density Journal of Molecular Structure-theochem. ,vol. 527, pp. 51- 61 ,(2000) , 10.1016/S0166-1280(00)00477-2
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies The Journal of Chemical Physics. ,vol. 23, pp. 1841- 1846 ,(1955) , 10.1063/1.1740589
Christophe Morell, André Grand, Alejandro Toro-Labbé, New Dual Descriptor for Chemical Reactivity Journal of Physical Chemistry A. ,vol. 109, pp. 205- 212 ,(2005) , 10.1021/JP046577A
U. Koch, P. L. A. Popelier, CHARACTERIZATION OF C-H-O HYDROGEN-BONDS ON THE BASIS OF THE CHARGE-DENSITY The Journal of Physical Chemistry. ,vol. 99, pp. 9747- 9754 ,(1995) , 10.1021/J100024A016