Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design.
Golgi α-mannosidase II (GMII) is a glycoside hydrolase playing a crucial role in the N-glycosylation pathway. In various tumour cell lines, the distribution of N-linked sugars on the cell surface is modified and correlates with the progression of tumour metastasis. GMII therefore is a possible molec...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Public Library of Science (PLoS)
2019-01-01
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| Series: | PLoS ONE |
| Online Access: | https://doi.org/10.1371/journal.pone.0216132 |
| _version_ | 1818682261987393536 |
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| author | Lina Irsheid Thomas Wehler Christoph Borek Werner Kiefer Ruth Brenk Maria Elena Ortiz-Soto Jürgen Seibel Tanja Schirmeister |
| author_facet | Lina Irsheid Thomas Wehler Christoph Borek Werner Kiefer Ruth Brenk Maria Elena Ortiz-Soto Jürgen Seibel Tanja Schirmeister |
| author_sort | Lina Irsheid |
| collection | DOAJ |
| description | Golgi α-mannosidase II (GMII) is a glycoside hydrolase playing a crucial role in the N-glycosylation pathway. In various tumour cell lines, the distribution of N-linked sugars on the cell surface is modified and correlates with the progression of tumour metastasis. GMII therefore is a possible molecular target for anticancer agents. Here, we describe the identification of a non-competitive GMII inhibitor using computer-aided drug design methods including identification of a possible allosteric binding site, pharmacophore search and virtual screening. |
| first_indexed | 2024-12-17T10:16:02Z |
| format | Article |
| id | doaj.art-4c10653b62ac42bd84921c63fc111225 |
| institution | Directory Open Access Journal |
| issn | 1932-6203 |
| language | English |
| last_indexed | 2024-12-17T10:16:02Z |
| publishDate | 2019-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj.art-4c10653b62ac42bd84921c63fc1112252022-12-21T21:52:54ZengPublic Library of Science (PLoS)PLoS ONE1932-62032019-01-01145e021613210.1371/journal.pone.0216132Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design.Lina IrsheidThomas WehlerChristoph BorekWerner KieferRuth BrenkMaria Elena Ortiz-SotoJürgen SeibelTanja SchirmeisterGolgi α-mannosidase II (GMII) is a glycoside hydrolase playing a crucial role in the N-glycosylation pathway. In various tumour cell lines, the distribution of N-linked sugars on the cell surface is modified and correlates with the progression of tumour metastasis. GMII therefore is a possible molecular target for anticancer agents. Here, we describe the identification of a non-competitive GMII inhibitor using computer-aided drug design methods including identification of a possible allosteric binding site, pharmacophore search and virtual screening.https://doi.org/10.1371/journal.pone.0216132 |
| spellingShingle | Lina Irsheid Thomas Wehler Christoph Borek Werner Kiefer Ruth Brenk Maria Elena Ortiz-Soto Jürgen Seibel Tanja Schirmeister Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design. PLoS ONE |
| title | Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design. |
| title_full | Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design. |
| title_fullStr | Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design. |
| title_full_unstemmed | Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design. |
| title_short | Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design. |
| title_sort | identification of a potential allosteric site of golgi α mannosidase ii using computer aided drug design |
| url | https://doi.org/10.1371/journal.pone.0216132 |
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