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对某些抗病毒药物的分子描述器计算的范式性方法

Muhammad Usman Ghani¹, Muhammad Imran², S Sampathkumar³

¹Institute of Mathematics, Khawaja Fareed University of Engineering & Information Technology, Abu Dhabi Road, 64200, Rahim Yar Khan, Pakistan.

|November 29, 2023

概括

这项研究探讨了基于不规则性的拓指数,以建模抗病毒药物特性. 这些分子描述符与物理化学特征有很强的联系,有助于开发新的SARS和MERS疗法.

科学领域:

理论化学理论化学
药用化学医学化学
计算化学计算化学

背景情况:

在理论化学中,拓索引对于模拟化学化合物特性至关重要.
扎格勒布指数经常用于计算诸如应变能量,点和稳定性等属性.
COVID-19大流行凸显了有效抗病毒疗法的必要性,促使对现有和新型化合物的研究.

研究的目的:

调查各种抗病毒药物的基于不规则性的拓指数.
为这些抗病毒药物建立定量结构-性质-活性关系 (QSPR).
评估潜在抗病毒药物的拓指数和物理化学特性之间的相关性.

主要方法:

为选定的抗病毒药物计算几个基于不规则性的拓指数.
应用定量结构-财产-活动关系 (QSPR) 建模.
曲线拟合方法分析拓指数与物理化学性质之间的关联.

主要成果:

该研究确定了研究的拓指数和抗病毒药物的物理化学特性之间的显著关联.
开发的QSPR模型证明了拓指数在表示药物特征方面的有效性.
这些发现支持拓指数在预测潜在抗病毒药物的特性方面的实用性.

结论:

基于不规则性的拓指数是抗病毒药物的有价值的分子描述器.
这些指数可以有效地预测与药物疗效相关的物理化学性质.
这项研究有助于合理设计针对SARS和MERS的新抗病毒疗法.

关键词:

抗病毒药物抗病毒药物边缘分区是一个边缘分区.图形多项式的多项式违规指数是指违规指数.拓索引拓索引拓索引

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