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

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 EFZS$$ {E}_{FZS} $$ index, rho FZS$$ {\rho}_{FZS} $$ index, EISIS$$ {E}_{ISIS} $$ index, and EABCS$$ {E}_{ABCS} $$ index exhibited strong associations with properties like complexity and refractivity, boiling point, polarity, and molar weight, respectively. The present study investigates nonsteroidal anti-inflammatory drugs by using several numerical descriptors. Six properties of NSAIDs are evaluated using eigenvalue-based topological indices. The purpose of this research is to collect information on structural topology using topological indices at a low cost and in a short period of time. The T-indices are commonly used in developing nations to evaluate a drug's medical use. Theoretical conclusions made in this article provide benefits for the development of NSAIDs. We have defined new T-indices show a very high correlation with some characteristics of NSAIDs. Therefore, these indices are good for approximating the boiling point, polarity, complexity and molar weight of NSAIDs. In the future, we hope to extend eigenvalue-based indices to different types of molecular graphs. New topological indices can be developed to assess the physical and chemical properties of medication or alternative treatments for certain diseases.image