Awan Nadeem Ul Hassan, Ghani Muhammad Usman, Bibi Sakeena, Kirmani Syed Ajaz K, Abdalla Manal Elzain Mohamed
Department of Mathematics, Ghazi University, 32200, D.G. Khan, Pakistan.
Institute of Mathematics, Khwaja Freed University, Rahim Yar Khan, Pakistan.
Heliyon. 2025 Jan 3;11(1):e41615. doi: 10.1016/j.heliyon.2024.e41615. eCollection 2025 Jan 15.
New developments in the field of chemical graph theory have made it easier to comprehend how chemical structures relate to the graphs that underlie them on a more profound level using the ideas of classical graph theory. Chemical graphs can be effectively probed with the help of quantitative structure-property relationship (QSPR) analysis. In order to statistically correlate physical attributes. Earlier research on medications motivated us to explore the quantitative structure-property relationships (QSPR) of babesiosis. We examined the babesiosis drugs data and used topological indices to do this. A measurement that reflects the theoretical characteristics of drugs is a topological index. The chemical structures of drugs that relieve pain are studied using well-known degree-based topological indices. Mepron, azithromycin, clindamycin, imidocarb, triclosan and other medications are among them. These drugs are administered to minimize or eliminate the discomfort that is felt in the affected location. The chemical structure of a molecule is represented as a graph. Further research into topological indices' QSPR analysis revealed so as a substantial link with the physical characteristics of drugs utilized in the production of drugs to halt the disease. The analysis of topological indices served as evidence for this. The results demonstrate how well the QSPR experiments on applying regression technique are useful in development of novel drugs for babesiosis and predict the characteristics of babesiosis drugs. The usefulness of applying TIs in this situation is demonstrated by the linear regression model's minimum error and correct prediction of these attributes.
化学图论领域的新进展使得利用经典图论的思想，在更深层次上理解化学结构与其基础图形之间的关系变得更加容易。借助定量结构-性质关系（QSPR）分析，可以有效地探究化学图。为了在统计学上关联物理属性。早期对药物的研究促使我们探索巴贝斯虫病的定量结构-性质关系（QSPR）。我们检查了巴贝斯虫病药物数据并使用拓扑指数来进行此项研究。拓扑指数是一种反映药物理论特征的度量。使用著名的基于度的拓扑指数来研究缓解疼痛药物的化学结构。其中包括甲氟喹、阿奇霉素、克林霉素、咪唑苯脲、三氯生等药物。施用这些药物是为了减轻或消除患病部位的不适感。分子的化学结构用图形表示。对拓扑指数的QSPR分析的进一步研究表明，其与用于治疗该疾病的药物的物理特性存在实质性联系。拓扑指数分析为此提供了证据。结果表明，应用回归技术进行的QSPR实验在开发治疗巴贝斯虫病的新药以及预测巴贝斯虫病药物特性方面有多么有用。线性回归模型的最小误差和对这些属性的正确预测证明了在这种情况下应用拓扑指数的有效性。
