PLoS One. 2025 Jan 17;20(1):e0316617. doi: 10.1371/journal.pone.0316617. eCollection 2025.
ABSTRACT
Topological indices are crucial tools for predicting the physicochemical and biological features of different drugs. They are numerical values obtained from the structure of chemical molecules. These indices, particularly the degree-based TIs are a useful tools for evaluating the connection between a compound’s structure and its attributes. This study addresses the research problemof how to optimize drug design for HIV treatment using degree-based topological indices. The need for safer and more effective medicines for HIV is further emphasized by the advent of drug resistance and severe negative effects from current therapies. Employing degree-based graph invariants, the study investigates 13 HIV drugs by applying a quantitative structure-property relationship (QSPR) technique to associate their molecular structures with their physical properties. HIV drugs are ranked using the Analytic Hierarchy Process (AHP) according to specific parameters. The findings of the study demonstrate how well these approaches can determine the most effective possible drug combinations and designs, offering insightful information in developing improved HIV treatments.
PMID:39823527 | DOI:10.1371/journal.pone.0316617
