Temperature-Based Topological Indices and QSPR Analysis of COVID-19 Drugs

COVID-19 is a disease caused by a novel coronavirus that is quickly spreading over the world. There is no specific medicine for the treatment of COVID-19, and it is being treated with existing drugs. To treat this condition, new medication research is being conducted. A topological index is a form of molecular descriptor that simply establishes numerical values associated with a compound's molecular structure and is efficiently employed in modeling several physico-chemical aspects in numerous quantitative structure-property/activity relationship (QSPR/QSAR) investigations. In this article, we compute some general temperature topological indices of chloroquine, hydroxychloroquine, theaflavin, lopinavir, ritonavir, and arbidol molecular structures. In addition, QSPR analysis of the relevant topological indices is presented, and it is established that these topological indices are highly correlated with the physico-chemical properties of COVID-19 drugs. This theoretic approach may aid chemists and others working in the pharmaceutical sector in predicting the qualities of COVID-19 drugs before experimenting.

Automated summary

This article computes the temperature topological indices of several COVID-19 drugs and demonstrates their correlation with the physico-chemical properties. This theoretical approach can aid in predicting the qualities of COVID-19 drugs before experimentation, benefiting the pharmaceutical industry.