ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Quantitative structure property relationship analysis of cathinone drugs using topological indices and linear regression models

Mazhar Hussain, Mudassar Rehman, Zeeshan Saleem Mufti, Atef F. Hashem, Umaima Akhtar, and Faryal Chaudhry

Department of Mathematics and Statistics, The University of Lahore, Lahore, Pakistan

E-mail: mazhar6462@gmail.com

Received: 28 August 2025  Accepted: 29 September 2025

Abstract:

A group of psychoactive substances, cathinones have become popular in the pharmaceutical and recreational arenas. Nevertheless, their large potential to abuse them and the health risks involved have caused them to become a matter of concern. Knowledge of how the structure of a molecule correlates with a specific physicochemical or pharmacological property is needed to predict the behavior and effects of a given property. We are using different topological indices as molecular descriptors and linear regression models to quantitatively analyze their effects on the essential properties of cathinone derivatives in this work. The presented quantitative structure–property relation (QSPR) analysis reveals the way structural properties control key physicochemical properties, suggesting promising information about the design and risk evaluation of cathinone-based compounds.

Keywords: Topological indices; Regression models; QSPR analysis; Cathinone medicines

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04483-w

Chemical Papers 80 (2) 1699–1720 (2026)