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Computational Analysis of Biological Control Agents for Fusarium Wilt Using M‑Polynomials
Muhammad Imran1, Jabbar Ali2, Yasir Ali2
1Department of Electrical Engineering, Prince Mohammad Bin Fahd University, P.O. Box 1664, Al Khobar 31952, Kingdom of Saudi Arabia.
ACS Omega
|July 21, 2025
Summary
This study correlates chemical structures of biocontrol agents with their effectiveness against Fusarium wilt. Quantitative structure-property relationship (QSPR) models predict agent behavior for disease management.
Area of Science:
- Agricultural science
- Plant pathology
- Computational chemistry
Background:
- Fusarium wilt is a destructive soil-borne plant disease causing significant agricultural losses.
- Effective management strategies are crucial, including chemical and molecular biocontrol agents.
- Understanding the relationship between chemical structure and efficacy is key for developing new agents.
Purpose of the Study:
- To investigate the correlation between physicochemical properties and molecular invariants of biocontrol agents for Fusarium wilt.
- To establish Quantitative Structure-Property Relationship (QSPR) models for predicting biocontrol agent efficacy.
- To identify optimal molecular descriptors for effective Fusarium wilt mitigation.
Main Methods:
- Calculation of M-polynomials and various molecular invariants (e.g., Zagreb-type indices, atom-bond connectivity, Sombor index) for biocontrol agents.
- Application of regression analysis to identify significant correlations between molecular descriptors and agent effectiveness.
- Evaluation of QSPR models using regression coefficients, Root Mean Square Error (RMSE), and F-statistics.
Main Results:
- Identified significant correlations between specific molecular invariants and the efficacy of fungicides, soil fumigants, and molecular biocontrol agents.
- Determined the best regression coefficients with minimal RMSE and maximal F-statistics, indicating robust QSPR models.
- Demonstrated the predictive power of QSPR models for the behavior and effectiveness of bioagents against Fusarium wilt.
Conclusions:
- QSPR analysis provides valuable insights into the structure-activity relationships of biocontrol agents for Fusarium wilt.
- The developed models can aid in the rational design and optimization of novel agents for disease management.
- This study represents the first review of QSPR applications for plant diseases, offering a foundation for future research.
