Molecular design and excited state dynamics regulation in phototheranostics

Phototheranostic, as an emerging non-invasive cancer diagnosis and treatment modality, combines optical imaging with phototherapy, showcasing advantages such as precision, high efficiency, and low toxicity. The core of phototheranostics lies in photosensitizers (PSs), where molecular design and excited state dynamics regulation are crucial for performance optimization. This review systematically summarizes recent advancements in phototheranostic agents, focusing on strategies for molecular design and their critical role in excited-state energy conversion. Through strategies such as molecular structure optimization, coordination modulation, and self-assembly, the excited-state energy dissipation pathways of phototheranostic agents are precisely regulated, achieving a functional output balance while significantly enhancing therapeutic efficacy. Novel phototheranostic agents integrate multifunctional designs to realize theranostic integration, offering innovative solutions for complex cancer treatment. Finally, this paper explores the development prospects of nanotechnology-based phototheranostic strategies, providing new perspectives and potential breakthroughs for the next generation of phototheranostics.