QSPR Study and Distance-Based New Topological Descriptors of Some Drugs Used in the COVID-19 Treatment
Vignesh Ravi, C. Natarajan, Özge Çolakoğlu Havare, Hanan Ahmed, Subhasri Jaganathan, Jayasri Jaganathan
Abstract
In chemistry and medical sciences, it is essential to study the chemical, biological, clinical, and therapeutic aspects of pharmaceuticals. To save time and money, mathematical chemistry focuses on topological indices used in quantitative structure-property relationship (QSPR) models to predict the properties of chemical structures. The COVID-19 pandemic is widely recognized as the greatest life-threatening crisis facing modern medicine. Scientists have tested various antiviral drugs available to treat COVID-19 disease, and some have found that they help get rid of this viral infection. Antiviral drugs such as Arbidol, chloroquine, hydroxychloroquine, lopinavir, remdesivir, ritonavir, thalidomide, and theaflavin are used to treat COVID-19. In this paper, reformulated leap Zagreb indices are introduced. Then, the reformulated leap Zagreb indices, leap eccentric connectivity indices, and reformulated Zagreb connectivity indices of these antiviral drugs are calculated. Curvilinear and multilinear regression models predicting the physicochemical properties of these antiviral drugs in terms of proposed indices are obtained and analyzed. The findings and models of this study will shed light on new drug discoveries for the treatment of COVID-19.