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Novel inhibitors of trihydroxynaphthalene reductase with antifungal activity identified by ligand-based and structure-based virtual screeningBrunskole Švegelj, Mojca ...Curvularia lunata is a dark pigmented fungus that is the causative agent of several diseases in plants and in both immunodeficient and immunocompetent patients. 1,8-Dihydroxynaphthalene-melanin is ... found in the cell wall of C. lunata and is believed to be the important virulence factor of dematiaceous fungi. Trihydroxynaphthalene reductase is an enzyme of the 1,8-dihydroxynaphthalene-melanin biosynthetic pathway, and it thus represents an emerging target for the development of novel fungicides and antimycotics. In the present study, we describe novel inhibitors of trihydroxynaphthalene reductase from C. lunata. These inhibitors were identified by ligand-based three-dimensional similarity searching and docking to a homology-built model, and by subsequent biochemical and antifungal evaluation. Discovery of competitive inhibitors with Ki values in low micromolar and even nanomolar concentration range proves the aplicability of homology-built model of 3HNR for hit finding by virtual screening methods.Source: Journal of chemical information and modeling. - ISSN 1549-9596 (Vol. 51, no. 7, 2011, str. 1716-1724)Type of material - article, component partPublish date - 2011Language - englishCOBISS.SI-ID - 3042161
source: Journal of chemical information and modeling. - ISSN 1549-9596 (Vol. 51, no. 7, 2011, str. 1716-1724)
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Brunskole Švegelj, Mojca | 28343 |
Turk, Samo | 29773 |
Brus, Boris | 34508 |
Stojan, Jure, 1956- | 03723 |
Lanišnik-Rižner, Tea | 11699 |
Gobec, Stanislav, 1970- | 15284 |
Source: Personal bibliographies
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