Mathematical modeling and estimation of physicochemical characteristics of pneumonia treatment drugs through a novel approach K-Banhatti topological descriptorsShow others and affiliations
2025 (English)In: Frontiers in Chemistry, E-ISSN 2296-2646, Vol. 13, article id 1564809
Article in journal (Refereed) Published
Abstract [en]
Introduction: 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 avariety of drugs that might effectively cure pneumonia.
Method: 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. For estimation of physicochemical properties of pneumonia treatment drugs we utilized linear, quadratic, cubic, and biquadratic regression analyses.
Results and Conclusion: 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.
Place, publisher, year, edition, pages
Frontiers Media SA , 2025. Vol. 13, article id 1564809
Keywords [en]
molecular structure, anti-pneumonia drugs, physicochemical properties, topological descriptors, K-Banhatti descriptors, regression models, QSPR testing, chemical graph theory
National Category
Pharmacology and Toxicology
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-112804DOI: 10.3389/fchem.2025.1564809ISI: 001488955200001PubMedID: 40384760Scopus ID: 2-s2.0-105005279206OAI: oai:DiVA.org:ltu-112804DiVA, id: diva2:1961714
Note
Validerad;2025;Nivå 2;2025-05-27 (u8);
Funder: King Saud University, Riyadh, Saudi Arabia (RSP2025R401);
Full text license: CC BY
2025-05-272025-05-272025-06-24Bibliographically approved