Photophysical Exploration of Alectinib and Rilpivirine: Insights from Theory and Experiment
文献类型：期刊论文
| 作者 | Zhang, Chun1; Yang, Yuting1; Gan, Suya1; Ren, Aimin2; Zhou, Yu-Bo3,4 ; Li, Jia3,4; Xiang, Da-Jun5; Wang, Wen-Long1
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| 刊名 | MOLECULES
 |
| 出版日期 | 2023-08-01 |
| 卷号 | 28期号:16页码:16 |
| 关键词 | fluorescence imaging Alectinib Rilpivirine quantum chemistry |
| DOI | 10.3390/molecules28166172 |
| 通讯作者 | Xiang, Da-Jun(xiangdjxshospital@yeah.net) ; Wang, Wen-Long(wenlongwang@jiangnan.edu.cn) |
| 英文摘要 | Due to the excellent characteristics of fluorescence-based imaging, such as non-invasive detection of biomarkers in vitro and in vivo with high sensitivity, good spatio-temporal resolution and fast response times, it has shown significant prospects in various applications. Compounds with both biological activities and fluorescent properties have the potential for integrated diagnosis and treatment application. Alectinib and Rilpivirine are two excellent drugs on sale that represent a clinically approved targeted therapy for ALK-rearranged NSCLC and have exhibited more favorable safety and tolerance profiles in Phase III clinical trials, ECHO and THRIVE, respectively. The optical properties of these two drugs, Alectinib and Rilpivirine, were deeply explored, firstly through the simulation of molecular structures, electrostatic potential, OPA/TPA and emission spectral properties and experiments on UV-vis spectra, fluorescence and cell imaging. It was found that Alectinib exhibited 7.8% of fluorescence quantum yield at the 450 nm excited wavelength, due to a larger electronic transition dipole moment (8.41 Debye), bigger charge transition quantity (0.682 e) and smaller reorganization energy (2821.6 cm(-1)). The stronger UV-vis spectra of Rilpivirine were due to a larger electron-hole overlap index (Sr: 0.733) and were also seen in CDD plots. Furthermore, Alectinib possessed obvious active two-photon absorption properties (d(max)(TPA)* f = 201.75 GM), which have potential TPA imaging applications in bio-systems. Lastly, Alectinib and Rilpivirine displayed green fluorescence in HeLa cells, suggesting the potential ability for biological imaging. Investigation using theoretical and experimental methods is certainly encouraged, given the particular significance of developing integrated diagnosis and treatment. |
| WOS关键词 | INDUCED FLUORESCENCE EMISSION ; ABSORPTION CROSS-SECTIONS ; 2-PHOTON ABSORPTION ; DESIGN STRATEGIES ; PROBES ; PHASE-3 ; CHEMOTHERAPY ; PERFORMANCE ; DERIVATIVES ; PREDICTION |
| 资助项目 | This work was supported by National Natural Science Foundation of China (Nos. 22277043 and 21772068), Fundamental Research Funds for the Central Universities (JUSRP121065) and the High Level Personnel Project of Jiangsu Province (JSSCBS20210848). The autho[21772068] ; This work was supported by National Natural Science Foundation of China (Nos. 22277043 and 21772068), Fundamental Research Funds for the Central Universities (JUSRP121065) and the High Level Personnel Project of Jiangsu Province (JSSCBS20210848). The autho[JUSRP121065] ; National Natural Science Foundation of China[JSSCBS20210848] ; Fundamental Research Funds for the Central Universities ; High Level Personnel Project of Jiangsu Province ; BioDuro-Sundia in Wuxi and high-performance computing cluster platform of the School of Biotechnology in Jiangnan University ; [22277043] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| 出版者 | MDPI |
| WOS记录号 | WOS:001055950300001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/307010]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Xiang, Da-Jun; Wang, Wen-Long |
| 作者单位 | 1.Jiangnan Univ, Sch Life Sci & Hlth Engn, Wuxi 214122, Peoples R China 2.Jilin Univ, Inst Theoret Chem, Coll Chem, Liutiao Rd 2, Changchun 130061, Peoples R China 3.Chinese Acad Sci, Natl Ctr Drug Screening, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 4.Chinese Acad Sci, Zhongshan Inst Drug Discovery, Shanghai Inst Mat Med, SSIP Healthcare & Med Demonstrat Zone, Zhongshan 528400, Peoples R China 5.Xishan Peoples Hosp Wuxi City, Wuxi 214105, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Chun,Yang, Yuting,Gan, Suya,et al. Photophysical Exploration of Alectinib and Rilpivirine: Insights from Theory and Experiment[J]. MOLECULES,2023,28(16):16. |
| APA | Zhang, Chun.,Yang, Yuting.,Gan, Suya.,Ren, Aimin.,Zhou, Yu-Bo.,...&Wang, Wen-Long.(2023).Photophysical Exploration of Alectinib and Rilpivirine: Insights from Theory and Experiment.MOLECULES,28(16),16. |
| MLA | Zhang, Chun,et al."Photophysical Exploration of Alectinib and Rilpivirine: Insights from Theory and Experiment".MOLECULES 28.16(2023):16. |
入库方式： OAI收割
来源：上海药物研究所
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