合成,量子化学计算,在和体外生物活性的一种硫胺-希夫基衍生物的合成和量子化学计算
Md Minhazul Abedin1, Tarun Kumar Pal1, Md Najem Uddin2
1Department of Chemistry, Rajshahi University of Engineering & Technology, 6204, Bangladesh.
Heliyon
|July 31, 2024
概括
这项研究合成和表征了一种新的硫胺 Schiff 基. 该化合物表现出有前途的抗癌和抗氧化活性,以及有利的药物相似性和胰岛素抑制潜力.
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:
- 硫胺 Schiff 基是一种具有多种生物活性的化合物.
- 探索新的化学实体对于药物发现至关重要.
- 了解分子特性有助于预测药理潜力.
研究的目的:
- 为了合成和表征一种新的硫胺希夫基化合物.
- 为了研究它的分子几何学,药物相似性和ADMET概况.
- 评估其作为胰岛素抑制剂,抗癌和抗氧化剂的潜力.
主要方法:
- 硫胺 Schiff 基的合成和完整表征.
- 密度函数理论 (DFT) 计算用于分子优化和属性分析.
- 在基分子对接用于胰岛素抑制.
- 在体外查抗癌和抗氧化活性.
主要成果:
- 该化合物通过实验和DFT方法成功合成和表征.
- 计算分析显示了有利的药物相似性和ADMET特性,遵守已建立的药物设计规则.
- 观察到有前途的in silico胰岛素抑制和体外抗癌活性对A549细胞 (IC50 = 40.89μg/mL).
- 在试验室中也检测到了中度的抗氧化活性.
结论:
- 合成的硫胺 Schiff 基因因其有利的物理化学和药理学特性而成为药物开发的有希望的候选者.
- 该化合物表现出口服药物使用的潜力,并需要进一步研究治疗应用.
- 这项研究强调了药物发现中计算方法和实验方法之间的协同作用.
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