拓指数和数据分析技术建模,以预测四环素抗生素的物理化学特性
Fateme Movahedi1, Mahsa Zameni2, Mohammad Hadi Akhbari3
1Department of Mathematics, Faculty of Sciences, Golestan University, Gorgan, Iran.
这项研究探讨了Sombor拓指数,以预测四环素药物特性. 修改后的减少的索博尔指数准确地预测了键和极性,而其他索博尔指数预测了分子量和折射率.
科学领域:
- 药用化学 医学化学
- 化学信息学 化学信息学
- 计算化学计算化学
背景情况:
- 四环素抗生素在现代医学中至关重要.
- 拓索引将化学结构与数学属性联系起来.
- 定量结构与属性关系 (QSPR) 模型预测化合物特征.
研究的目的:
- 通过计算评估Sombor类型的拓指数来预测四环素的物理化学性质.
- 建立索博尔指数和药物特征之间的数值关系.
主要方法:
- 使用MATLAB进行编码和解码,以计算Sombor类型的拓索引.
- 在QSPR框架内应用线性回归分析.
- 研究了各种Sombor指数和关键物理化学性质之间的相关性.
主要成果:
- 修改后的减少的Sombor指数是H-债券捐赠者,H-债券接受者,可旋转债券和极地表面积的最佳预测指标.
- 增加的索博尔指数有效地预测了极化性和分子量.
- 索博尔指数是折射率的最佳预测指标.
结论:
- 索博尔类型的拓指数在预测四环素物理化学性质方面表现出显著的有效性.
- 特定的Sombor指数为不同的分子特征提供了宝贵的预测能力.
- 这种计算方法为理解四环素药物行为提供了数值基础.
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