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热力学导向设计揭示了DC-SIGN向的糖仿制剂中的合作键
Dilara D Nemli1, Xiaohua Jiang2, Roman P Jakob3
1Institute for Pharmaceutical and Medicinal Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, Düsseldorf 40225, Germany.
Journal of medicinal chemistry
|May 21, 2024
概括
研究人员利用热力学优化了基于曼诺斯的糖仿制药,以树突细胞特异性细胞间粘附分子3抓取非整体素 (DC-SIGN) 为目标. 这导致了一种强大的单价糖仿制剂,对DC-SIGN具有较低的微分子亲和力.
科学领域:
- 药用化学 医学化学
- 结构生物学 结构生物学
- 葡萄糖科学 (Glycoscience) 是一种科学.
背景情况:
- 由于溶解成本和溶剂竞争,设计糖仿制药具有挑战性.
- 碳水化合物结合蛋白通常具有浅的,水友性的结合点.
- 树突细胞特异性细胞间粘附分子3抓取非整体素 (DC-SIGN) 是病毒感染的关键宿主因素.
研究的目的:
- 以热力学为指导的方法优化以曼诺斯为基础的糖仿真药物针对DC-SIGN.
- 调查连接体刚性化和键工程,以提高结合亲和力.
- 为潜在的抗病毒应用开发DC-SIGN的强效抑制剂.
主要方法:
- 应用了热力学指导的设计原则.
- 探索了连接物刚性化和键工程.
- 使用了微热度计数据和匹配的分子对分析.
主要成果:
- 发现了一种针对DC-SIGN的新型单价糖仿制药.
- 糖仿药在低微分子范围内表现出前所未有的亲和力.
- 确定了与Glu358/Ser360的特定立体特异性键相互作用至关重要.
结论:
- 发现的糖相仿药物显示出与DC-SIGN的高亲和力和特定结合.
- 在体内主导的相互作用驱动了结合亲和力.
- 这项工作为设计针对DC-SIGN的改进单价糖仿制剂提供了洞察力.
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