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<p>Quantitative structure-property relationship (QSPR) and Quantitative structure-activity relationship QSAR modeling are constructed on the principle, which describes that biological activity and physicochemical properties of a chemical compound can be deduced from its chemical structure. These relationships are commonly developed from graph invariants that can be computed from the molecular graphs of chemical compounds. Coronary artery disease occurs when the coronary arteries become narrowed or blocked, which can restrict the flow of oxygen-rich blood to the heart. Coronary artery disease is the leading cause of disability-adjusted life years lost and death worldwide. This study advances QSPR modeling by using eccentricity-based graphical invariants, specifically designed to enhance the predictive accuracy for physicochemical properties of drugs used to treat coronary artery disease, including atorvastatin, simvastatin, rosuvastatin, aspirin, clopidogrel, metoprolol, atenolol, enalapril, lisinopril, amlodipine, diltiazem, nitroglycerin, isosorbide dinitrate, ranolazine, gemfibrozil, and fenofibrate. We used the cubic, logarithmic, quadratic, and linear models to explore the structure-property relationship of drugs for coronary artery disease. We designed the models on the basis of the adjusted r-squared values, assuming the eccentricity-based invariants as independent variables, while the physico-chemical properties of sixteen drugs as dependent variables. The dependent variables include boiling point, enthalpy of vaporization, heavy atom count, molar volume, polarizability, complexity, molecular weight, and molar refractivity. The statistical analysis indicates that the most suitable structure-property models are nonlinear. The findings show that the eccentric Albertson index and the eccentric geometric arithmetic index attain superior predictive performance compared to other indices. The analysis shows that cubic regression is the optimal choice for predicting enthalpy of vaporization, molar refractivity, polarizability, and complexity. In contrast, quadratic regression is the best option for predicting molecular weight, while a linear model is most effective for assessing heavy atom count. Additionally, logarithmic regression is the most suitable choice for boiling point and molar volume. To validate the robustness of our regression models, we used them to assess the properties of five additional coronary artery disease drugs that were not part of the original dataset. The experimental values were compared with forecasted data, revealing a strong correlation between them. This demonstrates the reliability of our regression models in assessing these vital physicochemical parameters.</p>

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A QSPR study of coronary artery disease drugs using eccentricity-based indices

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月11日

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  • Naveed Iqbal,
  • Shehnaz Akhter,
  • Alhafez M. Alraih,
  • Zahid Iqbal,
  • Adnan Aslam,
  • Keneni Abera Tola

摘要

Quantitative structure-property relationship (QSPR) and Quantitative structure-activity relationship QSAR modeling are constructed on the principle, which describes that biological activity and physicochemical properties of a chemical compound can be deduced from its chemical structure. These relationships are commonly developed from graph invariants that can be computed from the molecular graphs of chemical compounds. Coronary artery disease occurs when the coronary arteries become narrowed or blocked, which can restrict the flow of oxygen-rich blood to the heart. Coronary artery disease is the leading cause of disability-adjusted life years lost and death worldwide. This study advances QSPR modeling by using eccentricity-based graphical invariants, specifically designed to enhance the predictive accuracy for physicochemical properties of drugs used to treat coronary artery disease, including atorvastatin, simvastatin, rosuvastatin, aspirin, clopidogrel, metoprolol, atenolol, enalapril, lisinopril, amlodipine, diltiazem, nitroglycerin, isosorbide dinitrate, ranolazine, gemfibrozil, and fenofibrate. We used the cubic, logarithmic, quadratic, and linear models to explore the structure-property relationship of drugs for coronary artery disease. We designed the models on the basis of the adjusted r-squared values, assuming the eccentricity-based invariants as independent variables, while the physico-chemical properties of sixteen drugs as dependent variables. The dependent variables include boiling point, enthalpy of vaporization, heavy atom count, molar volume, polarizability, complexity, molecular weight, and molar refractivity. The statistical analysis indicates that the most suitable structure-property models are nonlinear. The findings show that the eccentric Albertson index and the eccentric geometric arithmetic index attain superior predictive performance compared to other indices. The analysis shows that cubic regression is the optimal choice for predicting enthalpy of vaporization, molar refractivity, polarizability, and complexity. In contrast, quadratic regression is the best option for predicting molecular weight, while a linear model is most effective for assessing heavy atom count. Additionally, logarithmic regression is the most suitable choice for boiling point and molar volume. To validate the robustness of our regression models, we used them to assess the properties of five additional coronary artery disease drugs that were not part of the original dataset. The experimental values were compared with forecasted data, revealing a strong correlation between them. This demonstrates the reliability of our regression models in assessing these vital physicochemical parameters.