Quantitative Structure–Property Relationship Modeling and Ranking of Necrotizing Fasciitis Drugs via Degree-Based Topological Indices

Joy Prisca AJAGANATHAN B^*

• Vellore Institute of Technology (VIT), Chennai, India

The increasing incidence and high mortality rate of necrotizing fasciitis (NF), a rapidly progressing infection of the fascia and subcutaneous tissue, highlights the urgent need for effective drug evaluation strategies. Traditional clinical trials for NF antibiotics are costly and time-consuming, necessitating the development of computational approaches that can reliably capture drug behavior. Quantitative Structure–Property Relationship (QSPR) modeling, which correlates molecular descriptors with physicochemical properties, provides a systematic and cost-effective alternative. The study employs degree-based topological indices to represent molecular structures of necrotizing fasciitis antibiotics and develops QSPR models to predict their physicochemical properties. The main tasks include calculating topological indices, performing regression analyses to identify significant indices, and using these indices in multi-criteria decision-making techniques to rank the antibiotics. This integrated approach demonstrates the utility of topological indices in predicting drug properties, prioritizing candidates, and supporting the rational design and repurposing of NF therapeutics.