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A computational investigation of the mechanism of dihydrosanguinarine (DHSAN) photoactivation and its conversion into the active drug sanguinarine (SAN) is here reported. The reaction mechanism of DHSAN photoconversion was fully explored by considering its excitation first, essential for generating one of the reactants, the 1O2, and then locating all the minima and transition states involved in the formation of SAN. Both forms of the drug present at physiological pH, namely, iminium cation and alkanolamine, were considered as products of such reaction. The ability of the generated drug SAN to induce cell apoptosis was then explored, taking into consideration two anticancer activities: the induction of DNA conformational and functional changes by intercalation and the absorption of light with proper wavelength to trigger type II photochemical reactions leading to 1O2 sensitization for photodynamic therapy application. Concerning the ability to work as photosensitizers, the outcomes of our calculations prove that DHSAN can easily be converted into the active SAN under visible and NIR irradiation through the application of two-photon excitation, and that the maximum absorption of SAN, once intercalated into DNA, shifts to the near region of the therapeutic window.

Computational Studies of the Photogeneration from Dihydrosanguinarine and the Probable Cytotoxicity Mechanism of Sanguinarine