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Rational Design of Naphthalimide-Based Type I Two-Photon Photosensitizers for Photodynamic Therapy
Jia-Ying Zhao1, Feng-Yi Sun1, Yu-Dan Zhang1
1Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Liutiao Road #2, Changchun 130061, P.R.China.
The Journal of Physical Chemistry. A
|December 29, 2025
Summary
New naphthalimide-based photosensitizers show promise for treating hypoxic tumors using oxygen-independent Type I photodynamic therapy (PDT). These compounds offer enhanced tissue penetration and reduced photodamage.
Area of Science:
- Medicinal Chemistry
- Photochemistry
- Biophysics
Background:
- Photodynamic therapy (PDT) faces challenges in treating hypoxic tumors in deep tissues due to oxygen dependence.
- Existing photosensitizers often lack oxygen-independent Type I mechanisms and clear design principles.
Purpose of the Study:
- To design and theoretically evaluate novel naphthalimide-based two-photon photosensitizers.
- To investigate oxygen-independent Type I photodynamic therapy (PDT) agents for improved deep-tissue tumor treatment.
Main Methods:
- Density functional theory (DFT) calculations were employed to study naphthalimide derivatives.
- Synthesis routes were proposed for furan/thiophene-substituted naphthalimides with thio/selenocarbonyl modifications.
Main Results:
- Compounds 1Se-furan2 and 1Se-furan3 demonstrated large two-photon absorption cross-sections (262.02/183.16 GM) in the 650-900 nm therapeutic window.
- These compounds exhibited prolonged triplet state lifetimes (828/4487 μs), optimal lipophilicity (logP = 4.53/4.38), and exclusive Type I superoxide anion radical generation.
- The study elucidated the synergistic regulation of two-photon response and Type I/II pathways by heterocyclic substitution and thio/selenocarbonyl modifications.
Conclusions:
- Naphthalimide derivatives with specific modifications offer a promising strategy for oxygen-independent Type I photodynamic therapy (PDT).
- The developed theoretical framework aids in designing two-photon photosensitizers for enhanced tissue penetration and reduced photodamage in deep-seated hypoxic tumors.
