QSPR analysis for certain bio-molecular architectures

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-05-30 DOI:10.1002/qua.27423

P. Noah Antony Daniel Renai, S. Roy, S. Govardhan

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引用次数: 0

Abstract

Flavonoids are known for its mechanism of antioxidant property which can prevent DNA damage. These natural products' anticancer and antiviral properties are linked to their mechanism of action. Various examinations reveals that, there will be a adjacent relationship between the molecular structure and their physicochemical properties such as boiling point, melting point, entropy, and so forth. In this work we have presented the physicochemical analysis and determination of $π$ -electron energy for some bio-molecular structures namely Erythroxylum Flavonoids, DNA (deoxyribonuclic acid), and RNA (ribonuclic acid). Additionally, the QSPR analysis of bio-molecular structures using ten degree based topological indices are discussed to assist researchers in understanding the chemical reactions and physical properties related with them. Furthermore, we demonstrated that the indices values correlate well with the physicochemical properties of flavonoids, DNA, and RNA molecular structures from the presented regression model.

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某些生物分子结构的 QSPR 分析

类黄酮因其抗氧化机制而闻名，它可以防止 DNA 受损。这些天然产品的抗癌和抗病毒特性与其作用机制有关。各种研究表明，分子结构与其理化性质（如沸点、熔点、熵等）之间存在着相邻关系。在这项工作中，我们介绍了一些生物分子结构（即红豆杉类黄酮、DNA（脱氧核糖核酸）和 RNA（核糖核酸））的理化分析和 π $$ \pi $$ - 电子能量的测定。此外，我们还讨论了使用十度拓扑指数对生物分子结构进行 QSPR 分析，以帮助研究人员了解与之相关的化学反应和物理性质。此外，我们还通过所提出的回归模型证明了这些指数值与类黄酮、DNA 和 RNA 分子结构的理化性质有很好的相关性。

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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.