Issue 3, 2023

Theoretical insights into the rational design of small organic phototheranostic agents for promoting image-guided cancer surgery

Abstract

To realize the precise regulation of phototheranostics for AIE luminogens (AIEgens), unraveling the molecular configuration, molecular packing and phototheranostic property relationships is of vital importance. Through a multiscale modeling protocol that combines molecular dynamics simulations, implicit polarizable continuum models and thermal vibration correlation function formalism coupled quantum mechanics/molecular mechanics models, the inherent mechanism of two structurally similar donor–(π)–acceptor-type AIEgens (TI and TSSI) with significantly different performances in phototheranostics were firstly explored. It is found that TSSI with additional thiophene rings as a bridge largely improves the phototheranostic properties, which includes a redshifted emission, a high photothermal conversion efficiency (PCE) and a good intersystem crossing (ISC) efficiency. Based on that, we propose a molecular design strategy and design a series of AIEgens via structural modification of the acceptor moiety or extending the π-bridge of TSSI. It is found that, TSSSSI is predicted to be a potential candidate for NIR-II fluorescence imaging guided photodynamic and photothermal therapy applications owing to its excellent fluorescence efficiency, efficient ISC process, and emission spectrum in the NIR-II region. Lastly, the fluorescence quantum efficiency enhancement of TSSI upon aggregation was caused by suppressing the rotational vibrations in the low-frequency region. Our theoretical protocol is general and applicable to other AIEgens, thus laying a solid foundation for the rational design of advanced AIEgens for applications in phototheranostics.

Graphical abstract: Theoretical insights into the rational design of small organic phototheranostic agents for promoting image-guided cancer surgery

Supplementary files

Article information

Article type
Research Article
Submitted
25 Kas 2022
Accepted
06 Oca 2023
First published
06 Oca 2023

Mater. Chem. Front., 2023,7, 545-553

Theoretical insights into the rational design of small organic phototheranostic agents for promoting image-guided cancer surgery

J. Zhang, J. Yang, Y. Zeng, Z. Li and X. Zheng, Mater. Chem. Front., 2023, 7, 545 DOI: 10.1039/D2QM01227H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements