ArticleScientific reports2025
QSPR and QSTR analysis to explore pharmacokinetic and toxicity properties of antifungal drugs through topological descriptors.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Topological indices and QSPR analysis of drug molecules from different therapeutic classes.Scientific reports · 2026Article
- Predicting properties of antifungal drug molecules using neighborhood degree topological indices.Scientific reports · 2026Article
- Novel Roman domination-based graph energies for QSPR analysis of neuroprotective herbal compounds in Alzheimer's disease treatment.Frontiers in chemistry · 2026Article
- Novel eigenvector centrality indices for octane isomers to explore their physicochemical properties.Scientific reports · 2025Article
- Predicting bone cancer drugs properties through topological indices and machine learning.Scientific reports · 2025Article
- Advanced QSPR modeling of profens using machine learning and molecular descriptors for NSAID analysis.Scientific reports · 2025Article
- QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices.Frontiers in chemistry · 2025Article
- M-polynomial driven machine learning models for predicting physicochemical properties of antibiotics.PloS one · 2025Article
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2 authors.
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Abstract
COVID-19 patients often develop serious fungal infections like Aspergillosis, Candidiasis, and Mucormycosis, which are treated with antifungal drugs like Amphotericin B, Posaconazole, and Isavuconazole. However, these treatments are often insufficient, leading researchers to explore drug combinations and analogs. In theoretical chemistry, a chemical molecule is converted into an isomorphic molecular graph, represented as G (V, E) by considering atom set V as vertices and bond set E as edges. Quantitative structure-activity/property/toxicity relationships (QSAR, QSPR, QSTR) modelling is a widely recognized discipline that correlates physicochemical and molecular descriptors with a drug's bioactivity to predict its standard pharmacological properties. In this article, the aforementioned drugs, as well as some Amphotericin B analogs, with their properties, are considered for QSPR/QSTR analysis. The QSPR/QSTR analysis is carried out using linear regression between the computed topological indices (based on degree and neighbourhood degree sum) and pharmacokinetic (ADMET) and toxicity properties (LD
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