Quantitative Structure Analysis of Some Molecules in Drugs Used in the Treatment of COVID-19 with Topological Indices

Abstract

COVID-19 is a disease caused by the new coronavirus, which has been spreading rapidly all over the world. There is no exact drug yet for the treatment of COVID-19 disease, and its treatment is tried to be provided with existing drugs. However, new drug research is being carried out to treat this disease. Topological indices are numerical descriptors based on the molecular graph of the molecular structure. Topological indices are used in modeling to predict the physicochemical properties and biological activities of molecules in the quantitative structure-property relationship (QSPR), quantitative structure-activity relationship (QSAR) studies. In this study, remdesivir, chloroquine, hydroxychloroquine, theaflavin, thalidomide, arbidol, lopinavir, ritonavir drugs used in the treatment of COVID-19 patients are studied. The QSPR model is designed using some degree-based indices, Mostar-type indices, and distance-based topological indices to predict the various physicochemical properties of these drugs. The relationship analyses between the physicochemical properties and the topological indices in the QSPR model are done by using the curvilinear regression method.

Keywords:

• Antiviral
• drugs
• QSPR

Disclosure statement

There is no conflict of interest regarding the publication of this article.