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|Título:||Properties and Permeability of Hypericin and Brominated Hypericin in Lipid Membranes|
|Autor:||Eriksson, Emma S. E.|
dos Santos, Daniel J. V. A.
Guedes, Rita C.
Eriksson, Leif A.
Physics, Atomic, Molecular & Chemical
|Editora:||AMER CHEMICAL SOC|
|Citação:||JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - Vol. 5, n. 12 (DEC 2009), p. 3139-3149|
|Resumo:||The promising photosensitizing properties of hypericin, a substituted phenanthroperylene quinone naturally found in Saint John's wort, has led to the proposal that it can be utilized in photodynamic therapy, Structurally modified derivatives are at the present time being investigated to generate a more effective hypericin photosensitizer. Neither the detailed mechanism behind the powerful action of hypericin, arising as a result of light excitation, nor the intracellular localization and transportation is still fully understood. In the present work, molecular dynamics simulations have been performed to study the properties and the permeability of hypericin and modifications thereof, substituted with one or four bromine atoms, in a dipalmitoylphosphatidylcholine lipid membrane. The molecules were found to accumulate in the most dense region of the lipids due to competing interactions with the hydrophobic lipid interior and the polar aqueous environment. This was confirmed by analyzing the radial distribution functions and by the density profiles of the system components. Calculated free energy profiles display large negative changes in free energy for the transport process of the molecules into the lipids, which also support this finding. Permeability coefficients show overall fastest diffusion in the membrane system for hypericin containing one bromine.. - Modelling and Simulation Research Center (ESEE) ; Swedish Research Council ; Faculty of Science and Technology at Orebro University ; National University of Ireland, Galway ; The Portuguese Fundacao para a Ciencia e a Tecnologia. - Financial Support from the Modelling and Simulation Research Center (ESEE), the Swedish Research Council, the Faculty of Science and Technology at Orebro University, and the National University of Ireland, Galway (LAE), is gratefully acknowledged. We also acknowledge generous grants of computing time at the National Supercomputing Center (NSC) in Linkoping. The Portuguese Fundacao para a Ciencia e a Tecnologia is also acknowledged for financial support.|
|Aparece nas colecções:||FF - Produção Científica 2000-2009|
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