Abstract
Furocoumarins are an important class of compounds for photochemotherapy used in the treatment of numerous diseases characterised by hyperproliferative conditions. Their photosensitising activity has been related to the ability to form covalent linkage with the pyrimidine bases of DNA upon UV-A irradiation. Using the published experimental data of the 3D-structure of the furan-side monoadduct between the 4′-(hydroxymethyl)-4,5′,8-trimethylpsoralen and the DNA oligonucleotide d(GCGTACGC) 2 as starting point, a computational procedure to study the dark intercalation complexes by molecular dynamics was built and then preliminary validated on another psoralen. This docking procedure provides a tool to better understand the mechanism of the DNA-intercalation of these linear furocoumarins and it can be useful in the design of new photochemotherapeutic agents with an improved therapeutic profile.
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