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Hypericin has gained great attention as a powerful photosensitizing and fluorescent agent for photodynamic therapy (PDT) and fluorescence diagnosis (FD) of cancer. However, native hypericin is hydrophobic and nearly insoluble in aqueous media which hinders its photobiological activity. Herein, we demonstrate the encapsulation of hypericin and polyvinylpyrrolidone (hypericin@PVP) as an attractive class of water-soluble formula of hypericin with improved absorption and emission characteristics in water. The absorption and fluorescence pr