Mahboob Abid, Amin Laiba, Rasheed Muhammad Waheed, Karamat Jahangeer
Department of Mathematics, Division of Science and Technology, University of Education, Lahore, Pakistan.
Department of Mathematics, COMSATS University Islamabad, Vehari Campus, 61100 Vehari, Pakistan.
Comput Biol Med. 2025 Apr;188:109820. doi: 10.1016/j.compbiomed.2025.109820. Epub 2025 Feb 22.
Brain tumors pose a significant health challenge due to their aggressive nature, complex structure, and often poor prognosis. They can be categorized as benign or malignant, with gliomas being the most prevalent and deadly form. Conventional treatments like surgery, radiation, and chemotherapy often fall short in effectiveness, prompting the need for innovative therapeutic approaches. Quantitative Structure-Property Relationship (QSPR) analysis has emerged as a cutting-edge computational tool for predicting molecular properties and aiding in the discovery of potential anti-tumor agents. This study leverages QSPR analysis to evaluate and forecast the bioactivity and pharmacokinetics of compounds designed to target brain tumors. The Banhatti indices consistently demonstrate high correlation values ranging from 0.8 to 0.9 with the specified properties. To enhance the decision-making process, the CRITIC method assigns weights to each criterion (totaling 1) and employs two Multi-Criteria Decision-Making (MCDM) techniques, Combined Compromise Solution (CoCoSo) and Multi-Attributive Border Approximation area Comparison (MABAC). CoCoSo integrates various criteria in a compromise-based approach, while MABAC offers a precise comparative framework for ranking therapeutic options. Notably, the Afinitor anti-brain tumor medications analyzed in this study were ranked No. 1 in both the CoCoSo and MABAC methods, underscoring the reliability of these approaches for decision-making purposes. In contrast to earlier research that mostly relies on single-criterion evaluation or various degree-based topological indices for drug discovery, this study fills the gap by integrating topological indices such as Banhatti indices with drug physical characteristics to offer an extensive perspective. The findings demonstrate the effectiveness of the methodology, with consistent rankings aligned with known therapeutic outcomes. This work establishes a foundation for integrating QSPR and MCDM techniques, contributing to advancements in drug discovery for complex diseases such as brain tumors.
脑肿瘤因其侵袭性、复杂结构及通常较差的预后而构成重大的健康挑战。它们可分为良性或恶性,其中胶质瘤是最常见且致命的类型。手术、放疗和化疗等传统治疗方法往往效果不佳,因此需要创新的治疗方法。定量构效关系(QSPR)分析已成为一种前沿的计算工具,用于预测分子性质并辅助发现潜在的抗肿瘤药物。本研究利用QSPR分析来评估和预测针对脑肿瘤设计的化合物的生物活性和药代动力学。Banhatti指数与指定性质始终呈现出0.8至0.9的高相关值。为了加强决策过程,CRITIC方法为每个标准分配权重(总和为1),并采用两种多标准决策(MCDM)技术,即组合折衷解(CoCoSo)和多属性边界近似区域比较(MABAC)。CoCoSo以基于折衷的方法整合各种标准,而MABAC为治疗方案排名提供了精确的比较框架。值得注意的是,本研究中分析的Afinitor抗脑肿瘤药物在CoCoSo和MABAC方法中均排名第一,突出了这些方法用于决策目的的可靠性。与早期主要依赖单标准评估或各种基于度的拓扑指数进行药物发现的研究不同,本研究通过将Banhatti指数等拓扑指数与药物物理特性相结合来填补空白,从而提供更广泛的视角。研究结果证明了该方法的有效性,排名结果与已知治疗结果一致。这项工作为整合QSPR和MCDM技术奠定了基础,有助于推动脑肿瘤等复杂疾病的药物发现进展。