Spectrum-Based Topological Indices and Their QSPR Studies of Nonsteroidal Anti-Inflammatory Drugs

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-09-14 DOI:10.1002/qua.27472

K. Pattabiraman, P. Danesh

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Abstract

Spectrum-based topological indices (eigenvalue-based topological indices), a valuable tool for analyzing molecular structure. These topological indices are metrics that reflect the inherent characteristics of chemical substances, were employed in conjunction with quantitative structure-property relationship (QSPR) to investigate nonsteroidal anti-inflammatory drugs (NSAIDs) which are used toalleviate or eliminate pain sensations in affected areas. We have to use mathematica to compute various eigenvalue-based indices and utilized statistical software to identify correlations between these indices and key physical properties of NSAIDs. The analysis revealed that specific indices, including $E_{F Z S}$ index, $ρ_{F Z S}$ index, $E_{I S I S}$ index, and $E_{A B C S}$ index exhibited strong associations with properties like complexity and refractivity, boiling point, polarity, and molar weight, respectively.

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基于光谱的非甾体抗炎药拓扑指标及其 QSPR 研究

基于光谱的拓扑指数（基于特征值的拓扑指数）是分析分子结构的重要工具。这些拓扑指数是反映化学物质固有特征的度量指标，我们将其与定量结构-性质关系（QSPR）相结合，用于研究非甾体抗炎药（NSAIDs），这些药物可用于减轻或消除患处的疼痛感觉。我们必须使用 mathematica 计算各种基于特征值的指数，并利用统计软件确定这些指数与非甾类抗炎药物关键物理特性之间的相关性。分析表明，特定指数，包括 E F Z S $$ {E}_{FZS} $$ 指数、ρ F ZS$$ 指数、ρ F Z S $$ {\rho}_{FZS}$$ 索引，E I S I S$ {E}_{ISIS}$$ 指数和 E A B C S $ {E}_{ABCS}$ 指数分别与复杂性、折射率、沸点、极性和摩尔重量等性质有密切联系。

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.

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Issue Information Elucidating the Hydrolysis and Polymerization Reactions of Al3+-Solvated Molecules by Reactive Molecular Dynamics Simulation Spectrum-Based Topological Indices and Their QSPR Studies of Nonsteroidal Anti-Inflammatory Drugs Mechanism of Iron-Catalyzed C—H Alkenylation of Pivalophenone Derivatives With Unsymmetric Internal Alkynes Issue Information