Psoralen and bergapten: in silico metabolism and toxicophoric analysis of drugs used to treat vitiligo
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2009
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Purpose. To discuss the contribution of psoralen and bergapten metabolites on psoralens
toxicity. Methods. Computational chemistry prediction of metabolic reactions and toxicophoric groups
based on the expert systems Derek and Meteor. Results. A total of 15 metabolites were suggested for both
psoralen and bergapten based on phase 1 and 2 biotransformations until the 3rd generation. Five
toxicophoric substructures were shared among psoralen, bergapten and their corresponding metabolites; one
toxicophoric marker (resorcinol) was only identified in bergapten and its biotransformation products.
Conclusion. Although the toxic effects of psoralens are well known and documented, there is little
information concerning the role of their metabolites in this process. We believe this work adds to the
knowledge of which molecular substructures are relevant to the process of metabolism and toxicity
induction, thus, guiding the search and development of more effective and less toxic drugs to treat vitiligo.
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SILVA, Vinicius Barreto da et al. Psoralen and bergapten: in silico metabolism and toxicophoric analysis of drugs used to treat vitiligo. Journal of Pharmacy & Pharmaceutical Sciences, Alberta, v. 12, n. 3, p. 378-387, 2009.