Optical and supramolecular properties of a light-activated anticancer drug for human skin melanomas

What is it about?

A recently released light-induced anticancer drug, with efficient tumour accumulation rate in a skin melanoma model and actually capable of maintaining excellent photodynamic properties even in a hypoxic microenvironment has been addressed theoretically for the first time with a combined DFT/C-PCM and Quantum Theory of Atoms in Molecules (QTAIM) computational scenario. In the present work, we focused our attention on structural and UV/Vis absorption properties of both monomeric and dimeric forms of this anticancer drug (a bis-cyclometalated palladium compound). These properties are well reproduced with a Time-Dependent Density Functional Theoretical (TD-DFT) approach based on Exchange–Correlation (XC) hybrid functionals in conjunction with conductor-like and polarization solvation effects.

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Photo by National Cancer Institute on Unsplash

Photo by National Cancer Institute on Unsplash

Why is it important?

A further novelty is represented by a fine investigation of the supramolecular interactions between different subunits of the drug via dispersion force correction and conceptual DFT-based indicators based on QTAIM. This contribution while supporting the photoexcitation properties derived in laboratory following the self-assembly of monomeric units when passing from dimethyl sulfoxide (DMSO) to a H2O/DMSO mixture at 298K, shed some light on the nature of the chemical interactions modulating the formation of nanoscale aggregates.

Perspectives