基于人工神经网络的验证,DFT,4-阿米诺抗皮林衍生的Ru复合物的热和生物评估 (III)
Salin Raj S S1, Chellaian Justin Dhanaraj2, Rasappan T3
1Department of Chemistry, University College of Engineering, Nagercoil, 629004, India.
Applied biochemistry and biotechnology
|January 17, 2025
概括
人工神经网络 (ANN) 增强了新型希夫基复合物的分析验证. 这些复合物表现出显著的抗癌,抗菌和抗真菌活性,表明它们作为治疗剂的潜力.
科学领域:
- 协调化学 协调化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 复合物在抗癌疗法中至关重要,通常表现优于白金药物.
- 从4-aminoantipyrine衍生出的希夫基联体为开发新型金属复合体提供了一个多功能平台.
- 人工神经网络 (ANN) 为分析验证提供了先进的功能.
研究的目的:
- 通过使用4-aminoantipyrine衍生物合成和表征新的希夫基鲁复合物.
- 通过人工神经网络 (ANN) 评估这些复合物的分析验证.
- 研究合成的复合物的潜在治疗应用.
主要方法:
- 希夫基复合物的合成.
- 使用红外,电子,磁性测量和X射线衍射 (XRD) 进行表征.
- 通过密度函数理论 (DFT) 计算来优化分子结构.
- 用于分析验证和绩效评估的ANN.
主要成果:
- 具有八面体几何学的鲁复合物已成功合成和表征.
- XRD证实了酸盐的纳米晶体性质.
- 在分析验证中,ANN表现出高精度和自动化.
- 复合体表现出氧化还原活性,高生物效能和光催化效率.
- 特定的复合物 (RuL3,RuL5,RuL4) 分别表现出强大的抗癌,抗菌和抗真菌活性.
- 通过分子计算证实了遵守利宾斯基的五项规则.
结论:
- 该研究成功开发和验证了使用ANN的新型希夫基复合物.
- 合成的复合物显示出有前途的抗癌和抗微生物特性.
- 这些复合体代表了制药和催化应用的潜在候选者.
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