Evaluation of the phototoxic effect of drug-like molecules by in silico technologies

Phototoxicity is of increasing concern since modern lifestyle is often associated with exposure to sunlight. Therefore characterizing the phototoxic potential of a compound early in its development is of utmost interest, especially for compounds likely to undergo sunlight exposure in skin. Traditioanly the phototoxic effect is modeled by using the E HOMO -E LUMO gap (energy difference between the highest occupied and lowest unoccupied molecular orbitals) which was found to be a suitable molecular descriptor that influenced both light absorbance and molecular stability. In the present study the use of this descriptor was evaluated by using a set of drug-like chemicals. The obtained result confirms its suitability for early identification of phototoxic effect.