Photosensitization and phototherapy with furocoumarins: A quantum-chemical study

Synthesis of methyl-substituted xanthotoxol to clarify prooxidant effect of methyl on radical-induced oxidation of DNA

“…However, 8-methoxypsoralen increased the amount of 8-hydroxy-2 0 -deoxyguanosine (8-OHdG) when calf thymus DNA was irradiated by ultraviolet A (UVA) [8]. The cytotoxicity of 8-methoxypsoralen was due to induce the formation of interstrand cross-link of DNA under irradiation of UVA [9], in which the conversion among various excited states of 8-methoxypsoralen was confirmed by quantum calculation [10].…”

Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine

“…[17][18][19][20] Considerable efforts have also been performed in recent years to rigorously model, based on quantum chemical grounds, the photochemistry of other systems clearly characterized by a multistate reactivity, paying special attention to ISC mechanisms. A great deal of attention has been given to small aromatic benzene, naphthalene and anthracene derivatives, especially those containing oxygen and sulfur heteroatoms (1-aminonaphthalene, 21 thioxanthone, 22 acetophenone, benzaldehyde, 23 pyranthione, 24 benzene 25 or anthracene-9,10-endoperoxides 26 and aromatic carbonyl compounds 27 ) and to more complex aromatic singlet oxygen precursors with applications as PhotoDynamic Therapy (PDT) sensitizers (phenalenone, 28,29 furocoumarins, [30][31][32][33][34] free base porphyrin 35 and thionine 36,37 ). The situation is more critical as far as dynamical studies are concerned.…”

New medicines and approaches to treatment of atherosclerosis

“…This issue could be approached, at least at a quantitative level, by means of quantum-chemical analysis of the interaction of photosensitizer molecules or their fragments with models of surfaces of various biological tissues. Note that over the past time the numbers of published theoretical works on both porphyrin and phthalocyanine photosensitizers has increased (see, for example, [63][64][65][66][67][68][69][70]), but these works are focused primarily on photophysical and photochemical properties and do not touch upon interaction of photosensitizers with biological tissues. We calculated the electron density distributions in a molecule of porphyrin, as the simplest model of the nucleus of many photosensitizers, with its geometry оptimization both in the ground (singlet) and excited (triplet) states.…”