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ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1564809
Mathematical Modeling and Estimation of Physicochemical Characteristics of Pneumonia Treatment Drugs Through A Novel Approach K-Banhatti Topological Descriptors
Provisionally accepted- 1 Ghazi University, Dera Ghazi Khan, Pakistan
- 2 Department of Mathematics, Faculty of Sciences, Ghazi University, Dera Ghazi Khan, Pakistan
- 3 Department of Mathematics, College of Science, King Saud University, Riyadh, Saudi Arabia
- 4 Department of Mathematics, Dambidollo University, Oromia, Ethiopia., Oromia, Ethiopia
- 5 Department of Engineering Sciences and Mathematics, Luleå University of Technology, Lulea, Sweden
Pneumonia is the primary cause of mortality in preterm infants in developing nations; yet, early detection and treatment can significantly reduce mortality rates. Pharmaceutical researchers are diligently striving to identify a variety of drugs that might effectively cure pneumonia. We are motivated to examine the quantitative structureproperty relationships (QSPR) of anti-pneumonia pharmaceuticals. We employed K-Banhatti topological descriptors and analyzed the findings to achieve this. The drugs comprise linezolid, ceftabiprole, and clarithromycin, among others. Topological descriptors enable the exploration of the complexity, connectivity, and other essential attributes of molecules. The quantitative structure-property relationship (QSPR) analysis of pharmaceuticals for illness treatment employing K-Banhatti topological descriptors is an economical approach utilised by pharmaceutical researchers. We performed a QSPR analysis on 20 anti-pneumonia drugs to ascertain the most precise predictions for five properties: enthalpy, flash point, molecular weight, molar volume, and molar refractivity, employing five K-Banhatti indices. To do this, we used linear, quadratic, cubic, and biquadratic regression analyses to find links between molecules and the physical and chemical properties of drugs used to treat pneumonia. Employing molecular descriptors and regression models to investigate chemical patterns is a cost-effective and theoretical methodology.
Keywords: molecular structure, Anti-Pneumonia Drugs, physicochemical properties, Topological descriptors, K-Banhatti Descriptors, Regression Models, QSPR Testing, Chemical graph theory
Received: 22 Jan 2025; Accepted: 10 Mar 2025.
Copyright: © 2025 Khan, Naeem, Tchier, Tolasa and Hussain. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Abdul Rauf Khan, Ghazi University, Dera Ghazi Khan, Pakistan
Fikadu Tesgera Tolasa, Department of Mathematics, Dambidollo University, Oromia, Ethiopia., Oromia, Ethiopia
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