Quantitative structure properties relationship (QSPR) analysis for physicochemical properties of nonsteroidal anti-inflammatory drugs (NSAIDs) usingVe degree-based reducible topological indices

Abstract

Nonsteroidal Anti-Inflammatory Drugs (NSAIDs) are a class of medications that are used for different therapeutic uses. They effectively alleviate pain, reduce inflammation, and manage fever. These drugs are available in various forms. NSAIDs are prescribed by healthcare professionals to address a wide range of symptoms, from headaches and dental pain to conditions like arthritis and muscle stiffness. In this work, we use ve-degree-based reducible topological descriptors in quantitative structure-property relationship (QSPR) analysis to estimate the physicochemical properties of NSAIDs. In the first step, we have developed a MAPLE-based code to compute the reducible ve-degree-based topological descriptors of NSAIDs. Then, a linear regression model was used to estimate four physicochemical properties of seventy NSAIDs. It has been observed that two physicochemical properties, namely Molecular Weight and Complexity show a very strong correlation with the reducible ve-degree-based topological descriptors. For both cases, the value of correlation coefficient is greater than 0.9. Finally, quadratic and cubic regression models were constructed, and a comparative analysis with these models is presented. These results may help enhance the understanding of NSAIDs medication structures and aid in predicting their pharmacological activity.