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Molecules 2016, 21(5), 589; doi:10.3390/molecules21050589

Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets

1
Center for Multidisciplinary Research, Institute of Nuclear Sciences VINCA, University of Belgrade, P.O. Box 522, 11001 Belgrade, Serbia
2
Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia
*
Author to whom correspondence should be addressed.
Academic Editor: Thomas J. Schmidt
Received: 22 March 2016 / Revised: 26 April 2016 / Accepted: 27 April 2016 / Published: 5 May 2016
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Abstract

Arginase, a drug target for the treatment of leishmaniasis, is involved in the biosynthesis of polyamines. Flavonoids are interesting natural compounds found in many foods and some of them may inhibit this enzyme. The MetIDB database containing 5667 compounds was screened using an EIIP/AQVN filter and 3D QSAR to find the most promising candidate compounds. In addition, these top hits were screened in silico versus human arginase and an anti-target battery consisting of cytochromes P450 2a6, 2c9, 3a4, sulfotransferase, and the pregnane-X-receptor in order to flag their possible interactions with these proteins involved in the metabolism of substances. The resulting compounds may have promise to be further developed for the treatment of leishmaniasis. View Full-Text
Keywords: Leishmania; arginase; flavonoid; in silico; screen; anti-target; leishmaniasis; natural products; pregnane-X-receptor; sulfotransferase; cytochrome P450 Leishmania; arginase; flavonoid; in silico; screen; anti-target; leishmaniasis; natural products; pregnane-X-receptor; sulfotransferase; cytochrome P450
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Glisic, S.; Sencanski, M.; Perovic, V.; Stevanovic, S.; García-Sosa, A.T. Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets. Molecules 2016, 21, 589.

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