应刘杨副研究员邀请，摩尔多瓦国立大学化学研究所首席研究员Natalia N. Gorincioi教授到我校进行学术访问，并开展化工与化学学院“明德讲堂”学术报告，欢迎广大师生参加。
报告题目：N-亚硝胺自由基衍生物在其毒性和致突变性中的关键作用：基于DFT计算的QSAR研究(Key Role of Radical Derivatives of N-Nitrosamines in Their Toxicity and Mutagenicity: QSARs Based on DFT Calculations)
报告时间：2026年4月19日（星期日）11:00
报告地点：明理学术报告厅（明德楼 D702）
报告摘要：
In contrast to most previous theoretical QSAR studies on the toxicity and mutagenicity of N-nitrosamines, which focus on ground-state molecular parameters, this presentation demonstrates the key role of electronic properties of radical derivatives in governing biological activity. Both toxicity (rats) and mutagenicity (E. coli WP2 uvrA) are attributed to radical species formed via cytochrome P450–mediated hydrogen abstraction from methylene groups adjacent to amine nitrogen atoms. Based on DFT-calculated electronic structures and multiple regression analysis, two simple correlation equations are established, describing both endpoints using a single molecular electronic descriptor. This descriptor captures charge redistribution along the N–N=O fragment in N-nitrosamine radicals. Electron density variations along this fragment control nitric oxide release, which is linked to mutagenicity but not toxicity. A physicochemical interpretation of the resulting QSAR relationships is also provided.
报告人简介：
Natalia N. Gorincioi，摩尔多瓦国立大学化学研究所首席研究员，主要研究方向为计算化学、分子与固体中的振动相互作用，以及Jahn–Teller效应等相关理论问题。在同行评审期刊上发表论文50余篇，其中包括7篇书籍章节及1篇作者综述论文，单篇论文平均引用次数为8.06。
