在中评估基于酸的多功能合物作为潜在的药物候选物
Hayat A Al-Btoush1, Mahmoud A Al-Sha'er2
1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mutah University, 61710, Al-Karak, Jordan.
Medicinal chemistry (Shariqah (United Arab Emirates))
|July 14, 2023
概括
费鲁酸 (FA) 结合物旨在增强生物活性并减少副作用. 三种FA结合物和cis FA表现出有前途的候选药物,具有良好的毒性和药物动力学特征.
科学领域:
- 药用化学 医学化学
- 计算化学的计算化学
- 药理学 药理学是指药理学的学科.
背景情况:
- 酸 (FA) 具有显著的抗氧化特性和多种生物活性.
- 结合生物活性化合物可以提高疗效,使多目标作用,并减少副作用.
- 混合分子通过减少每日药片摄入量来改善患者的服药性.
研究的目的:
- 设计和合成基于FA的新型混合化合物,以改善生物活动.
- 以计算方式评估这些基于FA的化合物作为潜在的药物候选物.
- 探索结构-活动关系,以优化治疗潜力.
主要方法:
- 在文献中搜索基于酸的杂交物和结合物.
- 使用Biovia发现工作室4.5进行ADMET和药理动力学性质评估.
- 使用ChemDraw Ultra 7.0来创建分子结构.
主要成果:
- 确定了14种具有不同生物活性的结合体.
- 化合物3,5和6以及cis FA (化合物12) 显示出最佳的预测.
- 这些选择的化合物表现出低达和肝毒性,可接受的药理动力学.
结论:
- 已确定Cis FA和FA结合物3,5和6是有前途的候选药物.
- 这些化合物可以作为开发新治疗剂的有价值的起点.
- 这项研究强调了基于FA的合物在药物发现中的潜力.
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