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Predicting optimal drugs for fin rot by reverse topological QSPR analysis
Muhammad Aqib1, Mehar Ali Malik1, Yasir Ali1
1Department of Basic Sciences and Humanities, College of Electrical and Mechanical Engineering, National University of Sciences and Technology, Rawalpindi, Pakistan.
Computational Biology and Chemistry
|December 14, 2025
Summary
This study uses quantitative structure property relationship (QSPR) analysis to link drug molecular structures to their effectiveness in treating fin rot disease in fish. Findings aid in selecting and designing better drugs for aquatic bacterial infections.
Area of Science:
- Aquatic medicine
- Medicinal chemistry
- Mathematical chemistry
Background:
- Fin rot is a common bacterial fish disease linked to poor water quality.
- Effective treatment requires drugs with optimal chemical and therapeutic profiles.
- Understanding drug structure-activity relationships is crucial for treatment efficacy.
Purpose of the Study:
- To apply quantitative structure property relationship (QSPR) analysis to fin rot treatments.
- To explore the correlation between molecular structures and therapeutic efficacy of drugs.
- To identify key structural descriptors for drug properties relevant to fin rot treatment.
Main Methods:
- Utilized reverse degree-based topological indices from mathematical chemistry.
- Analyzed molecular structures of common fin rot treatment drugs.
- Calculated topological indices and correlated them with drug properties (Molar Weight, Complexity, Polarizability, Exact Mass).
Main Results:
- Developed QSPR models demonstrating the predictive power of topological indices.
- Established correlations between specific topological indices and essential drug properties.
- Showcased the potential of molecular descriptors in assessing drug characteristics.
Conclusions:
- Topological indices can effectively predict drug properties relevant to fin rot treatment.
- QSPR analysis provides a framework for optimizing drug selection and design.
- This approach can enhance treatment strategies for fin rot and other bacterial diseases.
