The Optimization Based on Hydrogen Sulfide-responsive Ratiometric Photoacoustic Probe
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The Optimization Based on Hydrogen Sulfide-responsive Ratiometric Photoacoustic Probe

Yang Tian 1*
1 Beijing 101 Middle School, Beijing, China
*Corresponding author: qingq0639@gmail.com
Published on 20 August 2025
Journal Cover
ACE Vol.180
ISSN (Print): 2755-273X
ISSN (Online): 2755-2721
ISBN (Print): 978-1-80590-311-6
ISBN (Online): 978-1-80590-312-3
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Abstract

Photoacoustic (PA) imaging relies on molecular systems with strong light absorption and efficient photothermal conversion. In this study, we performed DFT and TD-DFT calculations to investigate how electron-donating and electron-withdrawing substituents influence the photophysical properties of HS-CyBz-based probes. While these substituents modulate the excitation energies of both the thiol-containing reactant and the deprotected product, our results indicate that such a change alone does not significantly enhance the PA signal. These findings suggest that substituent modification is not an effective strategy for optimizing photoacoustic response. Instead, maximizing the difference in π-conjugation between the reactant and product is a more promising design approach for developing efficient PA probes.

Keywords:

Photoacoustic imaging, Indocyanine, DFT calculation, Electron-donating and electron-withdrawing group, Hydrogen sulfide

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Tian,Y. (2025). The Optimization Based on Hydrogen Sulfide-responsive Ratiometric Photoacoustic Probe. Applied and Computational Engineering,180,9-15.

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[13]. Ben Shi; Xianfeng Gu; Qiang Fei; Chunchang Zhao. Photoacoustic Probes for Real-Time Tracking of Endogenous H 2 S in Living Mice - Chemical Science (RSC Publishing) DOI: 10.1039/C6SC04703C. R. Soc. Chem.

[14]. Xiao, H.; Wu, C.; Li, P.; Gao, W.; Zhang, W.; Zhang, W.; Tong, L.; Tang, B. Ratiometric Photoacoustic Imaging of Endoplasmic Reticulum Polarity in Injured Liver Tissues of Diabetic Mice. 2017. https: //doi.org/10.1039/C7SC02330H.

[15]. Kang Zhu; Xuan Zhang; Ying Wu; Jibin Song. Ratiometric Optical and Photoacoustic Imaging In Vivo in the Second Near-Infrared Window | Accounts of Chemical Research. Acc. Chem. Res.

[16]. Rongrong Wu; Zhongxiang Chen; Hongqi Huo; Lanlan Chen*; Lichao Su; Xuan Zhang; Ying Wu; Zhicun Yao; Shenggan Xiao; Wei Du*; Jibin Song*. Ratiometric Detection of H2S in Liver Injury by Activated Two-Wavelength Photoacoustic Imaging | Analytical Chemistry. Anal. Chem.

[17]. Ma, T.; Zheng, J.; Zhang, T.; Xing, D. Ratiometric Photoacoustic Nanoprobes for Monitoring and Imaging of Hydrogen Sulfide in Vivo. Nanoscale 2018, 10 (28), 13462–13470. https: //doi.org/10.1039/C8NR03445A.

[18]. Chen, Z.; Mu, X.; Han, Z.; Yang, S.; Zhang, C.; Guo, Z.; Bai, Y.; He, W. An Optical/Photoacoustic Dual-Modality Probe: Ratiometric in/Ex Vivo Imaging for Stimulated H2S Upregulation in Mice. J. Am. Chem. Soc. 2019. https: //doi.org/10.1021/jacs.9b09181.

[19]. Gaussian 09 Citation | Gaussian.com. https: //gaussian.com/g09citation/ (accessed 2025-06-08).

References

[1]. Szabo, C. Gasotransmitters in Cancer: From Pathophysiology to Experimental Therapy. Nat. Rev. Drug Discov. 2016, 15 (3), 185–203. https: //doi.org/10.1038/nrd.2015.1.

[2]. Zhao, Y.; Matthew. M, C.; Michael D., P. Fluorogenic Hydrogen Sulfide (H2S) Donors Based on Sulfenyl Thiocarbonates Enable H2S Tracking and Quantification - Chemical Science (RSC Publishing). Chem. Sci. 2019. https: //doi.org/10.1039/C8SC05200J.

[3]. Kshirsagar, viplav vitthal; Thingore, C.; Juvekar, A. Hydrogen Sulfide Alleviates Lipopolysaccharide‐induced Memory Impairment, Neurodegeneration and Neuroinflammation in Swiss Albino Mice - Kshirsagar - 2020 - Alzheimer’s & Dementia - Wiley Online Library.

[4]. Fiorucci, S.; Antonelli, E.; Mencarelli, A.; Orlandi, S.; Renga, B.; Rizzo, G.; Distrutti, E.; Shah, V.; Morelli, A. The Third Gas: H2S Regulates Perfusion Pressure in Both the Isolated and Perfused Normal Rat Liver and in Cirrhosis*. Hepatology 2005, 42 (3), 539. https: //doi.org/10.1002/hep.20817.

[5]. Bindu.D Paul; Solomon H. Snyder. H2S Signalling through Protein Sulfhydration and beyond | Nature Reviews Molecular Cell Biology. Nat. Rev. Drug Discov.

[6]. Weiyu Chen; Dalong Ni; Rosenkrans, Z. T.; Tianye Cao; Weibo Cai. Smart H2S‐Triggered/Therapeutic System (SHTS)‐Based Nanomedicine - Chen - 2019 - Advanced Science - Wiley Online Library.

[7]. Attia, A. B. E.; Balasundaram, G.; Moothanchery, M.; Dinish, U. S.; Bi, R.; Ntziachristos, V.; Olivo, M. A Review of Clinical Photoacoustic Imaging: Current and Future Trends. Photoacoustics 2019, 16, 100144. https: //doi.org/10.1016/j.pacs.2019.100144.

[8]. Zhang, Y.; Fang, J.; Ye, S.; Zhao, Y.; Wang, A.; Mao, Q.; Cui, C.; Feng, Y.; Li, J.; Li, S.; Zhang, M.; Shi, H. A Hydrogen Sulphide-Responsive and Depleting Nanoplatform for Cancer Photodynamic Therapy. Nat. Commun. 2022, 13 (1), 1685. https: //doi.org/10.1038/s41467-022-29284-7.

[9]. Yang, Z.; Dai, Y.; Yin, C.; Fan, Q.; Zhang, W.; Song, J.; Yu, G.; Tang, W.; Fan, W.; Yung, B. C.; Li, J.; Li, X.; Li, X.; Tang, Y.; Huang, W.; Song, J.; Chen, X. Activatable Semiconducting Theranostics: Simultaneous Generation and Ratiometric Photoacoustic Imaging of Reactive Oxygen Species In Vivo. Adv. Mater. 2018, 30 (23), 1707509. https: //doi.org/10.1002/adma.201707509.

[10]. Chen, Q.; Liu, X.; Chen, J.; Zeng, J.; Cheng, Z.; Liu, Z. A Self-Assembled Albumin-Based Nanoprobe for In Vivo Ratiometric Photoacoustic pH Imaging. Adv. Mater. 2015, 27 (43), 6820–6827. https: //doi.org/10.1002/adma.201503194.

[11]. Lei, S.; Zhang, J.; Blum, N. T.; Li, M.; Zhang, D.-Y.; Yin, W.; Zhao, F.; Lin, J.; Huang, P. In Vivo Three-Dimensional Multispectral Photoacoustic Imaging of Dual Enzyme-Driven Cyclic Cascade Reaction for Tumor Catalytic Therapy. Nat. Commun. 2022, 13 (1), 1298. https: //doi.org/10.1038/s41467-022-29082-1.

[12]. Steinbrueck, A.; Karges, J. Metal Complexes and Nanoparticles for Photoacoustic Imaging. ChemBioChem 2023, 24 (14), e202300079. https: //doi.org/10.1002/cbic.202300079.

[13]. Ben Shi; Xianfeng Gu; Qiang Fei; Chunchang Zhao. Photoacoustic Probes for Real-Time Tracking of Endogenous H 2 S in Living Mice - Chemical Science (RSC Publishing) DOI: 10.1039/C6SC04703C. R. Soc. Chem.

[14]. Xiao, H.; Wu, C.; Li, P.; Gao, W.; Zhang, W.; Zhang, W.; Tong, L.; Tang, B. Ratiometric Photoacoustic Imaging of Endoplasmic Reticulum Polarity in Injured Liver Tissues of Diabetic Mice. 2017. https: //doi.org/10.1039/C7SC02330H.

[15]. Kang Zhu; Xuan Zhang; Ying Wu; Jibin Song. Ratiometric Optical and Photoacoustic Imaging In Vivo in the Second Near-Infrared Window | Accounts of Chemical Research. Acc. Chem. Res.

[16]. Rongrong Wu; Zhongxiang Chen; Hongqi Huo; Lanlan Chen*; Lichao Su; Xuan Zhang; Ying Wu; Zhicun Yao; Shenggan Xiao; Wei Du*; Jibin Song*. Ratiometric Detection of H2S in Liver Injury by Activated Two-Wavelength Photoacoustic Imaging | Analytical Chemistry. Anal. Chem.

[17]. Ma, T.; Zheng, J.; Zhang, T.; Xing, D. Ratiometric Photoacoustic Nanoprobes for Monitoring and Imaging of Hydrogen Sulfide in Vivo. Nanoscale 2018, 10 (28), 13462–13470. https: //doi.org/10.1039/C8NR03445A.

[18]. Chen, Z.; Mu, X.; Han, Z.; Yang, S.; Zhang, C.; Guo, Z.; Bai, Y.; He, W. An Optical/Photoacoustic Dual-Modality Probe: Ratiometric in/Ex Vivo Imaging for Stimulated H2S Upregulation in Mice. J. Am. Chem. Soc. 2019. https: //doi.org/10.1021/jacs.9b09181.

[19]. Gaussian 09 Citation | Gaussian.com. https: //gaussian.com/g09citation/ (accessed 2025-06-08).

Cite this article

Tian,Y. (2025). The Optimization Based on Hydrogen Sulfide-responsive Ratiometric Photoacoustic Probe. Applied and Computational Engineering,180,9-15.

Data availability

The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.

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Volume title: Proceedings of CONF-MCEE 2026 Symposium: Advances in Sustainable Aviation and Aerospace Vehicle Automation

ISBN: 978-1-80590-311-6(Print) / 978-1-80590-312-3(Online)
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Conference date: 14 November 2025
Series: Applied and Computational Engineering
Volume number: Vol.180
ISSN: 2755-2721(Print) / 2755-273X(Online)

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