Resolvability parameters in molecular graphs of antimalarial drugs

IF 2.6 4区物理与天体物理 Q4 CHEMISTRY, PHYSICAL

The European Physical Journal E Pub Date : 2026-06-25 DOI:10.1140/epje/s10189-026-00596-6

Natarajan Chidambaram, Yashika Vadivel, Shivaragavi R, Vignesh Ravi

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Abstract

Chemical graph theory facilitates the understanding of the complex structure of molecules. Researchers can achieve a thorough understanding of the physical science, chemical properties, and bio-organic characteristics of pharmaceuticals through the calculation of resolvability and topological parameters in drug design. The resolvability constraints for graph \(G=(V, E)\) constitute a complex domain in which the framework is structured so that each vertex (atom) or edge (bond) denotes a distinct position. This study aims to utilize molecular graph theory to identify specific graph-theoretic parameters associated with the molecular graphs of eight medications used in malaria treatment. This paper presents resolvability parameters, including metric dimension (MD) and edge metric dimension (EMD), for eight medications used in malaria treatment. We demonstrate that the resolvability parameters for the specified drugs are both bounded and constant. This property facilitates molecular identification, verifies graph isomorphism, and functions as a valuable topological descriptor in QSAR/QSPR modeling. Furthermore, it improves chemical database indexing and feature generation for machine learning, facilitating efficient structure-based analysis in drug discovery and material design.

Resolvability Parameters in Anti-Malarial Drugs

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抗疟药物分子图谱的可分辨性参数

化学图论有助于理解分子的复杂结构。研究人员可以通过药物设计中可解析性和拓扑参数的计算，全面了解药物的物理科学、化学性质和生物有机特性。图\(G=(V, E)\)的可解析性约束构成了一个复杂的域，在这个域中，框架的结构使得每个顶点（原子）或边（键）表示一个不同的位置。本研究旨在利用分子图理论来确定与疟疾治疗中使用的八种药物的分子图相关的特定图理论参数。本文介绍了用于疟疾治疗的八种药物的可解析性参数，包括度量维度（MD）和边缘度量维度（EMD）。我们证明了指定药物的可解析性参数是有界的和恒定的。该特性有助于分子识别，验证图同构性，并在QSAR/QSPR建模中作为有价值的拓扑描述符。此外，它改进了化学数据库索引和机器学习的特征生成，促进了药物发现和材料设计中有效的基于结构的分析。抗疟疾药物的可解析性参数

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来源期刊

The European Physical Journal E CHEMISTRY, PHYSICAL-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

2.60

自引率

5.60%

发文量

审稿时长

3 months

期刊介绍： EPJ E publishes papers describing advances in the understanding of physical aspects of Soft, Liquid and Living Systems. Soft matter is a generic term for a large group of condensed, often heterogeneous systems -- often also called complex fluids -- that display a large response to weak external perturbations and that possess properties governed by slow internal dynamics. Flowing matter refers to all systems that can actually flow, from simple to multiphase liquids, from foams to granular matter. Living matter concerns the new physics that emerges from novel insights into the properties and behaviours of living systems. Furthermore, it aims at developing new concepts and quantitative approaches for the study of biological phenomena. Approaches from soft matter physics and statistical physics play a key role in this research. The journal includes reports of experimental, computational and theoretical studies and appeals to the broad interdisciplinary communities including physics, chemistry, biology, mathematics and materials science.