A study on optical properties of various hot drug molecules by 2020
文献类型：期刊论文
| 作者 | Zhang, Chun2; Yang, Yuting2; Yan, Xue2; Sun, Yi-Tao2; Shao, Andong2; Gao, Sinuo2; Zhou, Yu-Bo1,3 ; Ren, Ai-Min4; Li, Jia1,3; Wang, Wen-Long2
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| 刊名 | NEW JOURNAL OF CHEMISTRY
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| 出版日期 | 2023-05-30 |
| 卷号 | 47期号:21页码:10046-10060 |
| ISSN号 | 1144-0546 |
| DOI | 10.1039/d3nj00973d |
| 通讯作者 | Ren, Ai-Min(renam@jlu.edu.cn) ; Li, Jia(jli@simm.ac.cn) ; Wang, Wen-Long(wwenlong2011@163.com) |
| 英文摘要 | Advances in imaging technologies and imaging probes for in situ and real-time visualization of important analytes and biological events in humans are now extending the applications of imaging further into drug discovery, and have provided the potential to considerably accelerate the process of novel drug development. Currently, the research on developing activated molecules with excellent optical properties is minimal. In this contribution, we have systematically studied the optical properties of two small drug molecules among the top 200 pharmaceuticals by retail sales in 2020 with a combination of theoretical chemistry and experiment. The results suggested that compound 134 had a stronger fluorescence quantum yield (f = 7.1%) in organic solvent (phosphate buffer saline) due to its obvious planar geometry and p-A electron character. However, 134 displayed negligible HeLa cell fluorescence due to an inappropriate excitation wavelength. On the other hand, 18 exhibited a low fluorescence quantum yield (f = 0.3%) in phosphate buffer saline resulting from a smaller adiabatic energy difference (E-ad = 3.14 eV) and greater geometry relaxation between two electronic states (maximum HR factor of 98.47 in the low frequency regime) by methylpiperazine vibration and methyl rotation. However, surprisingly, 18 showed bright green fluorescence in HeLa cells, likely because of the complicated interaction between the methylpiperazine group in molecule 18 and cellar microenvironment that may restrict the molecular vibration, reducing non-radiative decay. We hope that this study could provide a powerful basis for finding existing molecules and developing novel compounds for integration of diagnosis and treatment of various diseases. |
| WOS关键词 | FLUORESCENT-PROBES ; 2-PHOTON ABSORPTION ; PREDICTION ; DESIGN ; RED |
| 资助项目 | National Natural Science Foundation of China[22277043] ; National Natural Science Foundation of China[21772068] ; Fundamental Research Funds for the Central Universities[JUSRP121065] ; High Level Personnel Project of Jiangsu Province[JSSCBS20210848] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000985450300001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/306548]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Ren, Ai-Min; Li, Jia; Wang, Wen-Long |
| 作者单位 | 1.Chinese Acad Sci, Zhongshan Inst Drug Discovery, Shanghai Inst Mat Med, Zhongshan 528400, Guangdong, Peoples R China 2.Jiangnan Univ, Sch Life Sci & Hlth Engn, Wuxi 214122, Jiangsu, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Natl Ctr Drug Screening, State key Lab Drug Res, Shanghai 201203, Peoples R China 4.Jilin Univ, Inst Theoret Chem, Coll Chem, Liutiao Rd 2, Changchun 130061, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Chun,Yang, Yuting,Yan, Xue,et al. A study on optical properties of various hot drug molecules by 2020[J]. NEW JOURNAL OF CHEMISTRY,2023,47(21):10046-10060. |
| APA | Zhang, Chun.,Yang, Yuting.,Yan, Xue.,Sun, Yi-Tao.,Shao, Andong.,...&Wang, Wen-Long.(2023).A study on optical properties of various hot drug molecules by 2020.NEW JOURNAL OF CHEMISTRY,47(21),10046-10060. |
| MLA | Zhang, Chun,et al."A study on optical properties of various hot drug molecules by 2020".NEW JOURNAL OF CHEMISTRY 47.21(2023):10046-10060. |
入库方式： OAI收割
来源：上海药物研究所
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