Special Interest Group on Modeling and Data Analytics, Faculty of Computer Science and Mathematics, Universiti Malaysia Terengganu, Nerus, Terengganu, Malaysia.
Department of Mathematics, Faculty of Sciences, Ghazi University, Dera Ghazi Khan, Pakistan.
PLoS One. 2024 May 7;19(5):e0302276. doi: 10.1371/journal.pone.0302276. eCollection 2024.
Based on topological descriptors, QSPR analysis is an incredibly helpful statistical method for examining many physical and chemical properties of compounds without demanding costly and time-consuming laboratory tests. Firstly, we discuss and provide research on kidney cancer drugs using topological indices and done partition of the edges of kidney cancer drugs which are based on the degree. Secondly, we examine the attributes of nineteen drugs casodex, eligard, mitoxanrone, rubraca, and zoladex, etc and among others, using linear QSPR model. The study in the article not only demonstrates a good correlation between TIs and physical characteristics with the QSPR model being the most suitable for predicting complexity, enthalpy, molar refractivity, and other factors and a best-fit model is attained in this study. This theoretical approach might benefit chemists and professionals in the pharmaceutical industry to forecast the characteristics of kidney cancer therapies. This leads towards new opportunities to paved the way for drug discovery and the formation of efficient and suitable treatment options in therapeutic targeting. We also employed multicriteria decision making techniques like COPRAS and PROMETHEE-II for ranking of said disease treatment drugs and physicochemical characteristics.
基于拓扑描述符，定量构效关系（QSAR）分析是一种非常有用的统计方法，可用于研究化合物的许多物理和化学性质，而无需进行昂贵且耗时的实验室测试。首先，我们讨论并提供了使用拓扑指数和基于度的肾癌细胞药物边缘分区对肾癌细胞药物的研究。其次，我们使用线性 QSAR 模型检查了十九种药物 Casodex、Eligard、Mitoxantrone、Rubraca 和 Zoladex 等的属性。本文中的研究不仅证明了 TIs 与物理特性之间存在良好的相关性，QSAR 模型是最适合预测复杂性、焓、摩尔折射率等因素的模型，并且在本研究中获得了最佳拟合模型。这种理论方法可能使化学家受益，也使制药行业的专业人士能够预测肾癌细胞治疗的特性。这为药物发现和形成有效的治疗靶向治疗方案开辟了新的机会。我们还使用多准则决策技术，如 COPRAS 和 PROMETHEE-II，对所述疾病治疗药物和物理化学特性进行排序。
