Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
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 a...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2016-05-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1420-3049/21/5/589 |
| _version_ | 1828725937735204864 |
|---|---|
| author | Sanja Glisic Milan Sencanski Vladimir Perovic Strahinja Stevanovic Alfonso T. García-Sosa |
| author_facet | Sanja Glisic Milan Sencanski Vladimir Perovic Strahinja Stevanovic Alfonso T. García-Sosa |
| author_sort | Sanja Glisic |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-12T13:34:42Z |
| format | Article |
| id | doaj.art-82dfdeb56a3e4e9286549002fe414cc5 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-04-12T13:34:42Z |
| publishDate | 2016-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-82dfdeb56a3e4e9286549002fe414cc52022-12-22T03:31:02ZengMDPI AGMolecules1420-30492016-05-0121558910.3390/molecules21050589molecules21050589Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-TargetsSanja Glisic0Milan Sencanski1Vladimir Perovic2Strahinja Stevanovic3Alfonso T. García-Sosa4Center for Multidisciplinary Research, Institute of Nuclear Sciences VINCA, University of Belgrade, P.O. Box 522, 11001 Belgrade, SerbiaCenter for Multidisciplinary Research, Institute of Nuclear Sciences VINCA, University of Belgrade, P.O. Box 522, 11001 Belgrade, SerbiaCenter for Multidisciplinary Research, Institute of Nuclear Sciences VINCA, University of Belgrade, P.O. Box 522, 11001 Belgrade, SerbiaCenter for Multidisciplinary Research, Institute of Nuclear Sciences VINCA, University of Belgrade, P.O. Box 522, 11001 Belgrade, SerbiaInstitute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, EstoniaArginase, 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.http://www.mdpi.com/1420-3049/21/5/589Leishmaniaarginaseflavonoidin silicoscreenanti-targetleishmaniasisnatural productspregnane-X-receptorsulfotransferasecytochrome P450 |
| spellingShingle | Sanja Glisic Milan Sencanski Vladimir Perovic Strahinja Stevanovic Alfonso T. García-Sosa Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets Molecules Leishmania arginase flavonoid in silico screen anti-target leishmaniasis natural products pregnane-X-receptor sulfotransferase cytochrome P450 |
| title | Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets |
| title_full | Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets |
| title_fullStr | Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets |
| title_full_unstemmed | Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets |
| title_short | Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets |
| title_sort | arginase flavonoid anti leishmanial in silico inhibitors flagged against anti targets |
| topic | Leishmania arginase flavonoid in silico screen anti-target leishmaniasis natural products pregnane-X-receptor sulfotransferase cytochrome P450 |
| url | http://www.mdpi.com/1420-3049/21/5/589 |
| work_keys_str_mv | AT sanjaglisic arginaseflavonoidantileishmanialinsilicoinhibitorsflaggedagainstantitargets AT milansencanski arginaseflavonoidantileishmanialinsilicoinhibitorsflaggedagainstantitargets AT vladimirperovic arginaseflavonoidantileishmanialinsilicoinhibitorsflaggedagainstantitargets AT strahinjastevanovic arginaseflavonoidantileishmanialinsilicoinhibitorsflaggedagainstantitargets AT alfonsotgarciasosa arginaseflavonoidantileishmanialinsilicoinhibitorsflaggedagainstantitargets |