乳苷类半乳糖凝集素-3抑制剂的设计、合成和评价

IF 1.2 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Carbohydrate Chemistry Pub Date : 2019-01-01 DOI:10.1080/07328303.2019.1609022

Peng He , Chuanfang Zhao , Xue Sun , Yuguo Du

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引用次数: 0

摘要

摘要基于对接计算，设计了一组内酯衍生物作为半乳糖凝集素-3抑制剂。预测甲基乳糖苷的C′-3处合适的官能团修饰可以在设计的底物和半乳糖凝集素-3残基之间提供一些额外的π-阳离子、π…H–O和氢键相互作用。由此合成了在对接计算中给出更高TotalScore的所选化合物，并用SPR分析评估了它们对半乳糖凝集素-3的结合亲和力。

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Design, synthesis and evaluation of lactoside-derived galectin-3 inhibitors

Based on docking computation, a panel of lactoside derivatives have been designed as galectin-3 inhibitors. Suitable functional group modifications at C′-3 of methyl lactoside were predicted to supply some additional π–cation, π…H–O, and hydrogen bond interactions between the designed substrates and galectin-3 residues. The selected compounds, giving higher TotalScore in docking calculations, were thus synthesized, and their binding affinities toward galectin-3 were evaluated with SPR assay.

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来源期刊

Journal of Carbohydrate Chemistry 化学-生化与分子生物学

CiteScore

2.10

自引率

0.00%

发文量

审稿时长

1 months

期刊介绍： The Journal of Carbohydrate Chemistry serves as an international forum for research advances involving the chemistry and biology of carbohydrates. The following aspects are considered to fall within the scope of this journal: -novel synthetic methods involving carbohydrates, oligosaccharides, and glycoconjugates- the use of chemical methods to address aspects of glycobiology- spectroscopic and crystallographic structure studies of carbohydrates- computational and molecular modeling studies- physicochemical studies involving carbohydrates and the chemistry and biochemistry of carbohydrate polymers.