ArticleThe journal of physical chemistry. B2025
On the Photosensitizing Properties of Aloe-Emodin in Photodynamic Therapy: Insights from the Molecular Modeling.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Novel Aloe-Emodin Derivatives as Potential Anticancer Agents: Synthesis, Characterization and Cytotoxic Activity.Molecules (Basel, Switzerland) · 2026Article
- An Emodin-Depot Microsphere-in-Hydrogel Reprograms the Immuno-myogenic Niche to Enable Volumetric Muscle Loss Repair Revealed by Single-Cell Profiling.Research (Washington, D.C.) · 2026Article
- Two-Photon Absorption Properties and Structure-Property Relationships of Natural 9,10-Anthraquinones: A Curated RI-CC2 Dataset.International journal of molecular sciences · 2025Article
- Photophysical Properties of a Chiral Iridium-Based Photosensitizer as an Efficient Photodynamic Therapy Agent: A Theoretical Investigation.International journal of molecular sciences · 2025Article
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Authors and funding
1 author.
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Abstract
The photosensitizing properties of aloe-emodin were investigated under physiological conditions using computational chemistry tools. The neutral and monoanionic species were found to coexist in a 98:2 ratio, with dissociation causing a redshift in the absorption spectrum. Aloe-emodin exhibits high two-photon absorption cross-section values within the therapeutic window and significant transition probabilities, making it an efficient two-photon photosensitizer. Excited-state dynamics analysis revealed a triplet state quantum yield of 0.51 for the neutral species and around 0.88-0.89 for the anionic species, with triplet lifetimes of 26.0 s and 0.66 s, respectively. Both species exhibit similar Type I photoreactivity, but the neutral form more effectively oxidizes biomolecules during Type III photoreactivity. Additionally, the neutral species intercalates into DNA, particularly at the AT-TA site, inducing absorption changes and structural nucleotide rearrangements. The computational results align closely with available experimental data, further confirming their reliability.
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