DFT,分子对接,生物活性和ADME分析含有化组及其Zn (II) 复合体的Vic-dioxim联结体
1Department of Physics, Faculty of Sciences, Aydın Adnan Menderes University, Aydın, Turkey.
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|October 13, 2023
概括
新的维克-二氧化物衍生物及其Zn(II) 复合物显示出有望作为向的低毒性抗癌药物. 复合物Zn(II) 对关键癌症相关蛋白质表现出显著的结合亲和力,这表明药物开发的潜力.
科学领域:
- 药用化学 医学化学
- 计算化学计算化学
- 药物发现 药物发现 药物发现
背景情况:
- 癌症仍然是全球主要的死亡原因,需要开发具有减少毒性的新型向疗法.
- 识别新的抗癌药物,提高有效性和安全性,是研究的一个关键领域.
研究的目的:
- 评估新型维克-二氧化衍生物的抗癌潜力,其中包括子组及其对应的 (II) 复合物.
- 利用分子对接,生物活性和量子化学计算来评估它们与癌症相关点的相互作用.
主要方法:
- 对表皮生长因子受体 (EGFR) 和血管内皮生长因子受体2 (VEGFR2) 进行了分子对接模拟.
- 密度函数理论 (DFT) 用于分子几何优化,边界分子轨道分析,穆利肯电荷分布和电子密度映射.
- 进行了生物活性参数和吸收,分布,新陈代谢和分泌 (ADME) 属性的体评估.
主要成果:
- 与母联体 (LH2) 相比,Zn(II) 复合体对VEGFR2和EGFR具有更高的结合亲和力.
- 复合物Zn (II) 显示出有利的连接体效率和适合EGFR的质量.
- 无论是LH2及其Zn(II) 复合物都满足了利宾斯基的五项规则,表明了良好的口服生物可用性潜力.
结论:
- 研究的维克-二氧化物衍生物,特别是Zn (II) 复合物,代表了开发向性和低毒性抗癌药物的有希望的候选者.
- 这些化合物需要在临床前和临床研究中进一步研究它们对抗癌症的治疗潜力.
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