化碳酸生物异构体的结构性质关系
Thibault Alle1, Sipak Joyasawal2, Killian Oukoloff1
1Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093, United States.
Bioorganic & medicinal chemistry letters
|June 9, 2023
概括
醇和醇作为有效的生物异构剂,用于碳素酸. 这项研究量化了它们的物理化学特性,有助于设计新的候选药物.
科学领域:
- 药用化学 医学化学
- 有机化学 有机化学
背景情况:
- 炭酸在药物分子中很常见.
- 化化合物作为功能组替代品具有独特的特性.
- 生物异构主义是药物设计中的一个关键策略.
研究的目的:
- 研究化酒精和作为碳素酸的生物异构剂.
- 为了建立这些化替代品的结构-属性关系 (SPR).
- 为药物发现中的属性预测提供实验数据.
主要方法:
- 采用了匹配分子对 (MMP) 分析.
- 实验测定物理化学性质:酸性 (pKa),脂性 (logD7.4) 和透性 (PAMPA).
- 代表性化酒精和化合物的表征.
主要成果:
- 在pKa,logD7.4和PAMPA的量化变化是由于用化基替代碳酸的.
- 证明了替代对关键类药物特性的影响.
- 化生物异构体的已确定的SPR数据.
结论:
- 醇和醇是可行的生物异替代碳素酸的替代品.
- 这项研究为预测药物设计中的属性变化提供了有价值的数据.
- 这些发现有助于合理设计包含化物部分的新疗法.
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