Rational Design of Large Stokes Shift Fluorescent Probes via computational chemistry for early diagnosis of acute alcoholic liver injury

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-09-22 DOI:10.1016/j.saa.2025.126983

Qiye Liu , Mingze Wang , Weiran Tu , Shijun Chen , Pingping Sun , Wei Shu , Chaoyuan Zeng , Weijie Chi

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Abstract

Alcoholic acute liver injury (AALI) represents a critical early stage in the progression of alcoholic liver disease, yet its early diagnosis faces significant challenges due to the lack of sensitive and reliable detection tools. Existing fluorescent probes are often limited by short emission wavelengths and small Stokes shifts, severely compromising detection accuracy. By integrating a donor-acceptor electronic structure design with computational chemistry-guided molecular optimization, we developed a new fluorescent probe DSMO, which features an impressively large Stokes shift of over 200 nm. The probe DSM-O was found to possess excellent resistance to interference and remarkable viscosity responsiveness. Importantly, it was effectively applied in the bioimaging of acute alcoholic liver injury, indicating its great promise as a diagnostic and therapeutic tool for early-stage liver damage.

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基于计算化学的大Stokes位移荧光探针在急性酒精性肝损伤早期诊断中的合理设计

酒精性急性肝损伤（AALI）是酒精性肝病进展的关键早期阶段，但由于缺乏敏感可靠的检测工具，其早期诊断面临重大挑战。现有的荧光探针通常受到短发射波长和小斯托克斯位移的限制，严重影响检测精度。通过将供体-受体电子结构设计与计算化学引导的分子优化相结合，我们开发了一种新的荧光探针DSMO，其具有超过200 nm的令人惊叹的大Stokes位移。发现该探针DSM-O具有优异的抗干扰性和显著的粘度响应性。重要的是，它被有效地应用于急性酒精性肝损伤的生物成像，表明它作为早期肝损伤诊断和治疗工具的巨大前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.