Molecular insights into anti-Alzheimer’s drugs through predictive modeling using linear regression and QSPR analysis

Abstract

The purpose of this paper is to discuss the use of topological indices (TIs) to anticipate the physical and biological aspects of innovative drugs used in the treatment of Alzheimer’s disease. Degree-based topological indices are generated using edge partitioning to assess the drugs Tacrine, Donepezil, Ravistigmine, Butein, Licochalcone-A and Flavokqwain-A. Furthermore, using linear regression, a quantitative structure–property relationship (QSPR) model is developed to predict the characteristics such as boiling point (BP), flash point (FP), molar volume (MV), molecular weight, complexity and polarizability. The findings show that topological indices have the potential to be used as a tool for drugs discovery and design in the field of Alzheimer’s disease treatment.