| 引用本文格式: Sun Ting-Ting,Wang De-Tang. Density functional theory study of structure and property of fluoropezil [J]. J. At. Mol. Phys., 2025, 42(2): 021006 (in Chinese) 孙婷婷,王德堂. 氟诺哌齐结构和性质的密度泛函理论研究 [J]. 原子与分子物理学报, 2025, 42(2): 021006] |
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| 氟诺哌齐结构和性质的密度泛函理论研究 |
| Density functional theory study of structure and property of fluoropezil |
| 摘要点击 241 全文点击 307 投稿时间：2023-06-25 修订日期：2023-07-13 |
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| DOI编号
10.19855/j.1000-0364.2025.021006 |
| 中文关键词
氟诺哌齐 密度泛函理论(DFT) 重组能 前线轨道(FMO) 红外光谱(IR) 紫外-可见吸收光谱(UV-Vis) |
| 英文关键词
fluoropezil density functional theory (DFT) reorganization energy frontier molecular orbital (FMO) infrared absorption spectrum (IR) UV-Vis absorption spectroscopy (UV-Vis) |
| 基金项目
药物研发研究所建设项目(KJCJSFW2019092308) |
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| 中文摘要
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| 氟诺哌齐是一种新型的抗阿尔茨海默病临床候选药物，目前尚处于临床试验阶段；对氟诺哌齐进行密度泛函理论研究，有助于揭示其分子的性质和功能。在B3LYP/6-311+G(d,p)基组水平上，采用密度泛函理论(DFT)的方法优化氟诺哌齐的分子结构；在相同基组水平下经过谐振频率分析，证实了12种分子构象的稳定结构，并确定了优势构型为DC20-1。根据Marcus理论，对其重组能进行模拟计算，得出氟诺哌齐分子不具备运输性质。通过前线轨道(FMO)分析，发现氟诺哌齐分子具有一定的电子跃迁能力和分子内反应活性，活性反应位点为C15、O28、C23和O26。根据红外光谱、紫外-可见吸收光谱模拟计算结果，对谱图数据进行了讨论分析，研究结果可作为氟诺哌齐表征和鉴别的参考依据。 |
| 英文摘要
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| Fluoropezil, now in the stages of clinical testing, is a novel anti-Alzheimer’s disease drug candidate. To investigate the properties and functions of fluoropezil molecule, the density functional study was carried out in this work. Based on the density functional theory (DFT), the geometrical configurations of fluoropezil were optimized by using B3LYP method at the level of 6-311+G(d,p). The vibration frequencies were computed at the same level, and the calculation results show that all the 12 geometric configurations are stable, and the configuration DC20-1 is the most stable one. The reorganization energies of fluoropezil were estimated based Marcus theory, which finds out that the molecule has no transport properties. According to the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), it reveals that fluoropezil has the properties of electronic transition ability and intramolecular reaction activity, and the reaction sites are C15, O28, C23 and O26. Based on the simulation results of the infrared absorption spectrum (IR) and the ultraviolet-visible absorption spectroscopy (UV-Vis), the spectral data were concisely analyzed and discussed, and the research results can serve as a reference for the characterization and identification of flunorepezil. |
