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QSPR modelling of PPI drugs using hybrid topological indices
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DOI：10.3389/fchem.2026.1896796.png)
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Abstract
En 中文
PPIs are one of the most often prescribed drug groups for ailments involving high stomach acid production. PPIs permanently suppress the H+/K + -ATPase enzyme in gastric parietal cells; blocking acid secretion. Topological indices are quantitative analysers that are used to define the structural attributes of molecules which transmit topological information such as adjacency; branching and connectivity to numerical values. In this paper; we explore the chemical significance of degree-based hybrid topological indices for proton pump inhibitors (PPIs) and evaluate their correlation with the physicochemical properties of PPIs. Our goal is to utilize Quantitative Structure Property Relationship analysis to identify correlations between structural characteristics and physicochemical properties. This approach underscores the value of topological indices in evaluating the properties of PPIs. This analysis helps to comprehend structural activity correlations in domains such as drug design and material research by providing insights into molecular behaviour.
Keywords:
regression model
PPIs
molecular structure
QSPR analysis
edge partition
hybrid topological indices
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