乳腺癌药物的数学建模和统计分析,使用物理性质的M多项式索引进行物理建模和统计分析
Qasem M Tawhari1, Muhammad Naeem2, Saba Maqbool3
1Department of Mathematics, College of Science, Jazan University, 45142, Jazan, Saudi Arabia.
Scientific reports
|August 19, 2025
概括
这项研究使用图形理论计算了抗癌药物Daunorubicin的M多项式指数. 这些指数准确地预测物理性质,有助于设计新的癌症治疗方法.
科学领域:
- 药用化学 医学化学
- 计算化学计算化学
- 图形理论 图形理论
背景情况:
- 达乌诺鲁比是一种重要的反环素抗生素和抗癌剂,用于白血病和乳腺癌.
- 了解结构属性关系对于开发有效的癌症治疗方法至关重要.
- M多项式索引为量化分子结构提供了一种新的方法.
研究的目的:
- 为了计算Daunorubicin的M多项式索引.
- 建立定量结构-属性关系 (QSPR) 以预测Daunorubicin的物理性质.
- 为了促进新的抗癌药物的设计.
主要方法:
- 使用基于度和相邻矩阵的图形边缘分区计算M多项式索引.
- 开发一个Python代码,以实现高效准确的索引计算.
- 在Python中应用各种回归模型 (多线性,,拉索,弹性网,支向量回归) 进行QSPR分析.
主要成果:
- 对于Daunorubicin,M多项式索引已经成功计算出来.
- 开发的Python代码显著减少了计算时间,并消除了人为错误.
- QSPR模型准确地预测了物理性质,证明了M多项式索引的实用性.
- 提出了新的模型来预测特定的物理性质.
结论:
- M多项式指数对于预测抗癌药物的物理性质有价值,比如Daunorubicin.
- 这种方法提供了对最佳抗癌活性结构要求的洞察力.
- 这项研究有助于合理设计新型癌症治疗方法,并对未表征的药物进行属性预测.
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