QSPR Analysis of Antiplatelet Agents and Dual Antiplatelet Therapy Using Labeled-Based Topological Indices and Lagrange Interpolation Techniques

Abstract

This research presents a comprehensive approach to the quantitative structure-property relationship (QSPR) analysis of antiplatelet agents (ATA) Dual Antiplatelet Therapy (DAPT) drugs, including aspirin, prasugrel, clopidogrel, and ticagrelor, by employing labeled-based topological indices. In chemical graph theory, the molecular structure of these drugs was encoded into graph representations; their features were captured by the labeled topological indices calculated in the molecular architecture. These indices are then used to predict critical physicochemical properties like boiling point, molar refractivity, and enthalpy of vaporization. To further improve the accuracy of property prediction, we introduce the Lagrange interpolation polynomial as a powerful curve-fitting
technique and demonstrate its superiority over traditional regression models. The results emphasize the robustness and reliability of label-based topological indices in QSPR analysis, providing new insights into drug design and molecular characterization. This methodology not only enhances our understanding of the physicochemical properties of DAPT drugs but also opens doors to future advancements in computational chemistry, especially in drug development and optimization