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Identification of a potential allosteric site of Golgi ?-mannosidase II using computer-aided drug design.

ABSTRACT: Golgi ?-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.

SUBMITTER: Irsheid L 

PROVIDER: S-EPMC6505943 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design.

Irsheid Lina L   Wehler Thomas T   Borek Christoph C   Kiefer Werner W   Brenk Ruth R   Ortiz-Soto Maria Elena ME   Seibel Jürgen J   Schirmeister Tanja T  

PloS one 20190508 5

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 b  ...[more]

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