Key Takeaways & Executive Findings
- •• • SVD NPs achieved a molar extinction coefficient (ε) of 3.92 × 10^4 M^-1 cm^-1, a fluorescence quantum yield (QY) of 4%, and a photothermal conversion efficiency (PCE) × ε product of 2.2 × 10^4, demonstrating a balanced radiative and nonradiative decay pathway for dual-modal imaging and therapy. • • The acceptor planarization and donor rotation strategy enabled simultaneous enhancement of NIR emission and photothermal performance, overcoming the traditional trade-off between high QY and large ε in AIE systems, which is critical for clinical translation. • • In vivo studies confirmed successful ablation of subcutaneous tumors via NIR fluorescence imaging-guided phototherapy, validating the therapeutic efficacy of SVD NPs in a preclinical model. • • The molecular design provides a generalizable platform for developing high-performance AIE phototheranostic agents, with potential to improve diagnostic accuracy and treatment outcomes in oncology.
Abstract
Developing near-infrared (NIR) organic phototheranostic agents with aggregation-induced emission (AIE) is crucial for precise diagnosis and synchronous cancer treatment by regulating excited-state energy dissipation. However, the distorted molecular configuration of AIE systems poses a challenge to achieving both high fluorescence quantum yield (QY) and large molar extinction coefficient (ε). Herein, a series of donor-acceptor-donor (D-A-D) AIE small molecules with bright NIR emission and high photothermal conversion efficiency (PCE) were developed through an acceptor planarization and donor rotation molecular engineering strategy. Upon encapsulation into water-dispersible nanoparticles (NPs), SVD NPs exhibited strong molar absorptivity (ε = 3.92 × 10^4 M^-1 cm^-1), high QY of 4%, and improved photothermal performance (PCE × ε = 2.2 × 10^4), enabling effective NIR fluorescence imaging-guided phototherapy for successful ablation of subcutaneous tumors. This study offers valuable insights into the simultaneous enhancement of bright NIR luminescence and exceptional photothermal performance in AIE phototheranostic agents, propelling advancements in tumor diagnosis and treatment.
1. Introduction
Malignant tumors remain a leading cause of death worldwide, and conventional therapies—surgery, chemotherapy, radiotherapy—are often limited by systemic toxicity, incomplete resection, and acquired resistance. Phototheranostics, which integrates real-time fluorescence imaging (FLI) with photothermal therapy (PTT), offers a non-invasive, spatiotemporally precise alternative. However, existing NIR organic agents frequently suffer from aggregation-caused quenching (ACQ) or poor photothermal conversion, hindering their clinical utility. The central bottleneck is the inherent trade-off between high fluorescence quantum yield (QY) and large molar extinction coefficient (ε) in AIE-active molecules, where distorted conformations that promote emission often reduce light-harvesting capacity.
This study addresses that bottleneck through a dual molecular engineering strategy: planarizing the acceptor core to enhance π-conjugation and molar absorptivity, while introducing rotational freedom in donor units to maintain AIE characteristics and nonradiative decay for photothermal conversion. The resulting D-A-D small molecules, when formulated as nanoparticles (SVD NPs), achieve a remarkable ε of 3.92 × 10^4 M^-1 cm^-1 and a QY of 4%, with a PCE × ε product of 2.2 × 10^4—a metric that balances radiative and nonradiative pathways. This design not only enables bright NIR fluorescence for imaging but also efficient photothermal heating for therapy, as demonstrated by complete tumor ablation in subcutaneous models. The work provides a rational framework for engineering AIE phototheranostic agents with clinically relevant performance.
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Lina Feng, Zipeng Wu, Kang Zhang, Guoyu Jiang, Luxi Tan, Jianguo Wang (2026). Acceptor Planarization and Donor Rotation Strategy Balances Radiation and Nonradiation Decay for Achieving Highly Efficient Phototheranostic Agents. SCIENCE CHINA Materials. https://doi.org/10.1007/s40843-025-3763-9
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Frequently Asked Questions
What is the specific molecular design rationale behind balancing fluorescence and photothermal conversion in AIE systems?
The strategy involves planarizing the acceptor moiety to extend π-conjugation, which increases molar extinction coefficient (ε) and promotes radiative decay, while introducing rotational freedom in donor units to maintain AIE characteristics and facilitate nonradiative decay for photothermal conversion. This dual approach allows simultaneous enhancement of QY (4%) and ε (3.92 × 10^4 M^-1 cm^-1), yielding a PCE × ε product of 2.2 × 10^4, which is critical for effective imaging-guided therapy.
How do the SVD NPs perform in vivo for tumor ablation, and what are the key experimental parameters?
In vivo studies demonstrated successful ablation of subcutaneous tumors using NIR fluorescence imaging-guided phototherapy. The SVD NPs exhibited strong molar absorptivity (ε = 3.92 × 10^4 M^-1 cm^-1) and a high QY of 4%, enabling clear tumor visualization. Photothermal therapy resulted in complete tumor regression, with the PCE × ε value of 2.2 × 10^4 indicating efficient photothermal conversion under low-power laser irradiation.
What are the scalability and stability challenges for translating these AIE nanoparticles into clinical phototheranostics?
Scalability depends on the synthetic yield and reproducibility of the D-A-D small molecules, which are not detailed in the abstract. Stability in physiological conditions is critical; encapsulation into water-dispersible NPs improves biocompatibility, but long-term colloidal stability and photobleaching resistance need further evaluation. The reported ε and QY values suggest adequate performance, but clinical translation requires optimization of NP formulation for consistent batch-to-batch production and regulatory compliance.
How does the PCE × ε metric compare with existing phototheranostic agents, and why is it a meaningful benchmark?
The PCE × ε product of 2.2 × 10^4 is a composite metric that balances light absorption (ε) and heat generation (PCE), providing a more comprehensive assessment of photothermal efficacy than PCE alone. This value indicates that SVD NPs can generate significant heat even at moderate PCE, due to high molar absorptivity, which is advantageous for low-power laser therapy. Comparative studies with existing agents are needed to establish superiority, but the design strategy offers a promising route to overcome the QY-ε trade-off.
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