Abstract
Photoactivated chemotherapy is a promising clinical alternative to focus the action of a drug in a tumoral region while sparing undamaged tissues. However, the phototherapeutic window is rather narrow (620–850 nm), so that any novel photoactivatable drug needs to be excited within that range. In the present work, we asses the potential performances of several novel photoactivatable platinum-based anticancer drugs by means of calculations. Indeed, a panel of theoretical levels, including molecular dynamics simulations, density functional theory and its time-dependent counterpart, are used to determine drug–DNA adduct structures as well as to compute their optical properties. The reported data provide comprehensive insights into the design of improved platinum(II) drugs able to induce a direct reaction of the metallic center with DNA upon irradiation in the phototherapeutic window.
Published Version
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