适应的POM分析在基中Avenanthramides
Tibor Maliar1, Mária Maliarová1, Andrea Purdešová1
1Department of Chemistry, Faculty of Natural Sciences, University of Ss. Cyril and Methodius in Trnava, Námestie J. Herdu 2, 917 01 Trnava, Slovakia.
Pharmaceuticals (Basel, Switzerland)
|May 27, 2023
概括
对天然麦化合物阿维南特拉米德 (AVN) 的物理化学分析,确定了有前途的候选药物. 在形评估中,AVN之间生物活性,ADME特性和毒性存在显著差异.
科学领域:
- 药用化学 医学化学
- 自然产品 化学 化学
- 计算化学计算化学
背景情况:
- 阿文胺 (AVN) 是麦衍生的多,具有多种生物活性,包括抗氧化和抗炎作用.
- 物理化学分析和相关方法对于预测药物相似性,ADME参数和毒性至关重要.
- 识别有前途的AVN药物候选者需要对其属性的 in silico 评估.
研究的目的:
- 为了对42种已识别的阿维南特拉米德 (AVN) 进行修改后的物理化学分析 (POM).
- 使用计算工具预测生物活动,ADME参数和AVN的毒性.
- 确定最有前途的AVN候选人进行进一步的研究和药物开发.
主要方法:
- 使用了MOLINSPIRATION,SWISSADME和OSIRIS软件进行体分析.
- 计算了42个AVN的各种物理化学性质.
- 评估预测的生物活性,ADME概况和每个AVN的毒性.
主要成果:
- 在42个AVN中观察到物理化学性质,生物活性预测,ADME参数和毒性的显著变化.
- 分析强调了具有有利预测概况的特定AVN.
- 预先的in silico数据为优先考虑AVN进行进一步调查提供了基础.
结论:
- 经过修改的POM分析有效地区分了各种AVN作为候选药物的潜力.
- 该研究确定了具有有前途的生物活性,最佳ADME特性和低预测毒性的特定AVN.
- 这些发现将指导未来的研究工作,以开发用于治疗应用的AVN.
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