通过QSPR建模,化学图理论和多标准决策分析来设计治疗多发性硬化症的药物

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Fozia Bashir Farooq¹, Nazeran Idrees², Esha Noor³

¹Department of Mathematics and Statistics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11564, Saudi Arabia.

BMC chemistry

|January 3, 2025

概括

定量结构-活性关系建模有助于设计新的多发性硬化症 (MS) 药物. 这项研究成功地优先考虑了12种候选药物,使用多标准决策方法,以获得更有效的MS治疗方法.

科学领域:

药用化学医学化学
计算化学计算化学
神经科学是一个神经科学.

背景情况:

多发性硬化症 (MS) 是一种复杂的自身免疫性中枢神经系统疾病,其原因尚不清楚.
目前用于MS的疾病修饰疗法进展缓慢,但不完全有效.
对于MS来说,急需新的,更有效的治疗策略.

研究的目的:

应用定量结构-活性关系 (QSAR) 建模来合理设计国家药物.
开发量化结构与属性关系 (QSPR) 模型,将拓指数与药物属性相关联.
通过使用多标准决策 (MCDM) 方法优先考虑潜在的MS药物候选者.

主要方法:

利用线性回归来构建基于化学图形理论的拓索引的QSPR模型.
与拓指数相关的物理化学特性 (例如,蒸发的度,闪点,重量).
采用了MCDM方法,包括TOPSIS和WASPAS,以根据预测性质和拓指数优先考虑12种候选药物.

主要成果:

开发了可预测的QSPR模型,将拓指数与关键药物特性联系起来.
成功确定了12种候选药物用于MS治疗的优先级.
在TOPSIS和WASPAS排名方法之间显示出高度一致,验证了优先级框架.

结论:

QSAR和QSPR建模为合理设计新的多发性硬化疗法提供了强大的框架.
MCDM方法有效地优先考虑候选药物,促进药物发现中的知情决策.
开发的计算框架广泛适用于设计复杂疾病治疗方法.

关键词:

化学图表化学图表相对应关系相对应关系决策方式决策方式拓学指数拓学指数

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