The interaction of sodium sulfite with the DNA nucleic acid bases: A first-principles molecular dynamics study

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• 作者：D. Martí ; nez-Zapata^a ; ^{dmzapata@fisica.unam.mx} ; H. Rosas-Acevedo^b ; ^{anattol@gmail.com} ; R. Santamaria^a ; ^{rso@fisica.unam.mx}
• 关键词：Sodium sulfite (Na2SO3Na2SO3) ; DNA ; Molecular dynamics ; Density functional theory
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：116-122
• 全文大小：1095 K
• 卷排序：1099

文摘

Sodium sulfite (Na2SO3) is a contaminant that under inhalation produces irritation of the respiratory tract. A concerted interaction of the contaminant Na atoms neutralizes the oxygens of the nucleic acid bases (NABs). The NABs lose a hydrogen ion, changing their polarization and reactivity. The sodium sulfite modifies the NABs chemical reactivity by changing the atom charges and molecular polarization.