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Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods

文献类型：期刊论文

作者Zhu, Yingli4; Qian, Jie3; Yu, Kunqian2; Hou, Jing4; Ma, Yeshuo1; Chen, Fei4; Dong, Jie4; Zeng, Wenbin4
刊名CHINESE CHEMICAL LETTERS
出版日期2024-02-01
卷号35期号:2页码:6
ISSN号1001-8417
关键词Theranostic probe Artificial intelligence Conformational restriction Fluorescence restoration Design strategy
DOI10.1016/j.cclet.2023.108948
通讯作者Dong, Jie(jiedong@csu.edu.cn) ; Zeng, Wenbin(wbzeng@hotmail.com)
英文摘要Multifunctional molecules with both optical signal and pharmacological activity play an important role in drug development, disease diagnosis, and basic theoretical research. Aminopeptidase N (APN), as a representative tumor biomarker with anti-tumor potential, still lacks a high-precision theranostic probe specifically targeting it. In this study, a novel quaternity design strategy for APN theranostic probe was developed. This proposed strategy utilizes advanced machine learning and molecular dynamics simulations, and cleverly employs the strategy of conformation-induced fluorescence recovery to achieve multi -objective optimization and integration of functional fragments. Through this strategy, a unique "Off-On" theranostic probe, ABTP-DPTB, was ingeniously constructed to light up APN through fluorescence restoration, relying on conformation-induced effects and solvent restriction. Differ from the common diagnostic probes, the intelligent design with non-substrated linkage makes ABTP-DPTB for long-term in-situ imag-ing. The fabricated probe was used for detecting and inhibiting APN in various environments, with a better in vitro inhibitory than golden-standard drug bestatin.(c) 2023 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.
WOS关键词AMINOPEPTIDASE N ACTIVITY ; FLUORESCENT-PROBE ; TARGET ; N/CD13 ; CELLS
资助项目National Natural Science Foundation of China[82272067] ; National Natural Science Foundation of China[81974386] ; National Natural Science Foundation of China[22107123] ; National Natural Science Foundation of China[22003078] ; National Natural Science Foundation of China[M-0696] ; Science and Technology Foundation of Hunan Province[2022JJ80052] ; Science and Technology Foundation of Hunan Province[2022JJ40656] ; Innovation Fund for Postgraduate Students of Central South University[2021zzts0980] ; Innovation Fund for Postgraduate Students of Central South University[2023ZZTS0842]
WOS研究方向Chemistry
语种英语
出版者ELSEVIER SCIENCE INC
WOS记录号WOS:001127128600001
源URL[http://119.78.100.183/handle/2S10ELR8/308342]  
专题新药研究国家重点实验室
通讯作者Dong, Jie; Zeng, Wenbin
作者单位1.Cent South Univ, Xiangya Hosp 3, Dept Geriatr, Changsha 410013, Peoples R China
2.Chinese Acad Sci, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
3.Cent South Univ Forestry & Technol, Natl Engn Res Ctr Rice & Byprod Deep Proc, Sch Food Sci & Engn, Changsha 410004, Peoples R China
4.Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410083, Peoples R China
推荐引用方式
GB/T 7714		 Zhu, Yingli,Qian, Jie,Yu, Kunqian,et al. Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods[J]. CHINESE CHEMICAL LETTERS,2024,35(2):6.
APA Zhu, Yingli.,Qian, Jie.,Yu, Kunqian.,Hou, Jing.,Ma, Yeshuo.,...&Zeng, Wenbin.(2024).Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods.CHINESE CHEMICAL LETTERS,35(2),6.
MLA Zhu, Yingli,et al."Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods".CHINESE CHEMICAL LETTERS 35.2(2024):6.

入库方式： OAI收割

来源：上海药物研究所

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