化对小型有机化合物的水溶性产生意想不到的影响
Jianfang Zhang1, Kinga Virág Gulyás2, Jintian Li3
1School of Chinese Materia Medica, Nanjing University of Chinese Medicine, Nanjing, 210046, China; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.
Computers in biology and medicine
|March 9, 2024
概括
化可以意外地增加有机化合物的水溶性,而化显示出最显著的效果. 这一发现为化提供了新的见解.
科学领域:
- 药用化学 医学化学
- 计算化学计算化学
- 物理化学 物理化学
背景情况:
- 化对于修改化合物至关重要,通常增强脂性,膜透性和生物可用性.
- 了解化对物理化学性质的影响对于药物设计至关重要.
研究的目的:
- 为了研究化对有机化合物的水溶性 (logS) 的影响.
- 用分子匹配对 (MMP) 分析比较素化合物的溶解度与其非素对应物.
主要方法:
- 利用分子匹配对 (MMP) 分析来比较可溶性数据.
- 进行了量子化学计算,以探索溶解度变化的根本原因.
主要成果:
- 意想不到的是,19.9%的被研究的有机化合物在化后呈现出增加的水溶性.
- 对溶解度的影响最为明显,其次是化,化和化.
- 像氨基,基和基等功能组改善了溶解度,而三甲基组则降低了溶解度.
结论:
- 化可以增加水溶性,与常见的假设相反,由于增强的极性和极化性.
- 这些发现有助于更好地了解化如何影响候选药物的生物活性.
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