Manuel Merin, A Parthiban
Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, 632014, Tamilnadu, India.
Comput Biol Chem. 2025 Dec;119:108544. doi: 10.1016/j.compbiolchem.2025.108544. Epub 2025 Jun 27.
Anaesthesia is a fundamental aspect of modern medical practice, enabling surgical and diagnostic procedures to be performed without pain or distress by inducing a reversible loss of sensation or consciousness. Anaesthetic drugs exert their effect by interrupting neural signal transmission, thereby ensuring patient comfort and procedural safety. This study investigates the structural properties of selected anaesthetic agents through the application of topological indices derived from molecular graph theory. Both degree-based and neighborhood degree-based indices are computed to characterize the physical and chemical behavior of the drugs. Furthermore, a Quantitative Structure-Property Relationship (QSPR) analysis, utilizing quadratic regression models, demonstrates strong correlations between these topological descriptors and various physicochemical parameters. The results provide valuable theoretical insights into structure-property relationships, contributing to the advancement of drug discovery and molecular design in pharmaceutical research.
麻醉是现代医学实践的一个基本方面,通过诱导可逆的感觉或意识丧失,使手术和诊断程序能够在无痛或无痛苦的情况下进行。麻醉药物通过中断神经信号传递发挥作用,从而确保患者的舒适度和手术安全性。本研究通过应用源自分子图论的拓扑指数来研究选定麻醉剂的结构特性。计算基于度和基于邻域度的指数以表征药物的物理和化学行为。此外,利用二次回归模型的定量结构-性质关系(QSPR)分析表明,这些拓扑描述符与各种物理化学参数之间存在强相关性。结果为结构-性质关系提供了有价值的理论见解,有助于药物研发和制药研究中的分子设计取得进展。