Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model

Allopsoralens are angular psoralen derivatives presenting advantages over the parent compound because of monofunctional DNA-photobinding and consequent lower toxicity. Allopsoralen molecules with three different substituents and different protonation states were studied using the molecular dynamics technique. The location of these Read more ›

Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA

Psoralen interaction with two models of DNA was investigated using molecular mechanics and molecular dynamics methods. Calculated energies of minor groove binding and intercalation were compared in order to define a preferred binding mode for the ligand.We found that both Read more ›