基本 (BaN) 是抗疟疾化学空间的一个关键性质
Harsha Valluri1, Amritansh Bhanot1, Shreeya Shah1
1Department of Pharmacy, Birla Institute of Technology and Science Pilani, Pilani Campus, Vidya Vihar, Pilani, Rajasthan 333 031, India.
Journal of medicinal chemistry
|June 26, 2023
概括
基本 (BaN) 在抗疟疾药物设计中至关重要,具有较高BaN数量的有力化合物. 这一发现有助于开发更有效的抗疟疾疗法,并提高药物发现成功率.
科学领域:
- 药用化学 医学化学
- 化学信息学 化学信息学
- 药物发现 药物发现 药物发现
背景情况:
- 大多数抗疟疾药物使用基本的N-异环和氨基组.
- 基本 (BaN) 在抗疟疾药物设计中的特定作用仍未得到充分探索.
- 抗疟疾药物发现通常依赖于表型查和高通量查 (HTS).
研究的目的:
- 系统地研究基本 (BaN) 在抗疟疾药物设计中的重要性.
- 描述强效抗疟药和HTS的关键特征.
- 提出改善抗疟疾药物发现中成功率的策略.
主要方法:
- 对抗疟疾化合物的化学信息学分析.
- 对现有抗疟疾研究的文献综述.
- 对HTS数据的回顾性分析.
主要成果:
- 基本 (BaN) 被认为是抗疟疾化学领域的关键特征.
- 有效的研究抗体质药物 (RAP) 和先进阶段的抗疟药物 (ASAM) 具有比口服药物更高的基本含量 (#BaN).
- 现型查结果经常包含基本,不管测试条件如何.
- 强效化合物和HTS热量通常是重的,脂性,极性较小的,并且具有高芳香环数 (#AR).
结论:
- 基本 (BaN) 在各种化学支架上显著增强了抗等离子体活性.
- 强效抗疟疾药物的特征特征可以指导集中化合物库的策划.
- 实施这些见解可能会提高抗疟疾药物发现的高通量查 (HTS) 的命中率.
相关概念视频
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The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
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