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Benzimidazole-galactosides bind selectively to the galectin-8 N-terminal domain : structure-based design and optimisationHassan, Mujtaba ...We have obtained the X-ray crystal structure of the galectin-8 N-terminal domain (galectin-8N) with a previously reported quinoline-galactoside ligand at a resolution of 1.6Å. Based on this X-ray ... structure, a collection of galactosides derivatised at O3 with triazole, benzimidazole, benzothiazole, and benzoxazole moieties were designed and synthesised. This led to the discovery of a 3-O-(N-methylbenzimidazolylmethyl)-galactoside with a Kd of 1.8%[micro]M for galectin-8N, the most potent selective synthetic galectin-8N ligand to date. Molecular dynamics simulations showed that benzimidazole-galactoside derivatives bind the non-conserved amino acid Gln47, accounting for the higher selectivity for galectin-8N. Galectin-8 is a carbohydrate-binding protein that plays a key role in pathological lymphangiogenesis, modulation of the immune system, and autophagy. Thus, the benzimidazole-derivatised galactosides represent promising compounds for studies of the pathological implications of galectin-8, as well as a starting point for the development of anti-tumour and anti-inflammatory therapeutics targeting galectin-8.Vir: European journal of medicinal chemistry. - ISSN 0223-5234 (Vol. 223, 2021, str. 1-13)Vrsta gradiva - članek, sestavni del ; neleposlovje za odrasleLeto - 2021Jezik - angleškiCOBISS.SI-ID - 68254211
Avtor
Hassan, Mujtaba |
van Klaveren, Sjors |
Håkansson, Maria |
Diehl, Carl |
Kovačič, Rebeka, 1990- |
Baussière, Floriane |
Sundin, Anders |
Dernovšek, Jaka |
Anderluh, Marko |
Tomašič, Tihomir |
Jakopin, Žiga
Teme
Farmacevtska kemija |
benzimidazole |
galectin-8N |
quinoline |
selectivity |
molecular dynamics |
x-ray crystallography
Vnos na polico
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Povezave do osebnih bibliografij avtorjev | Povezave do podatkov o raziskovalcih v sistemu SICRIS |
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Hassan, Mujtaba | |
van Klaveren, Sjors | |
Håkansson, Maria | |
Diehl, Carl | |
Kovačič, Rebeka, 1990- | |
Baussière, Floriane | |
Sundin, Anders | |
Dernovšek, Jaka | 54784 |
Anderluh, Marko | 21456 |
Tomašič, Tihomir | 28334 |
Jakopin, Žiga | 26496 |
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