Abstract
SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. This has grown into a huge public health issue that has affected people all around the world. Presently, there is no specific antiviral treatment for COVID-19. To tackle the outbreak, a number of drugs are being explored or have been utilized based on past experience. A molecular descriptor (or topological index) is a numerical value that describes a compound’s molecular structure and has been successfully employed in many QSPR/QSAR investigations to represent several physicochemical attributes. In order to determine topological characteristics of graphs, coindices (topological) take nonadjacent pair of vertices into account. In this study, we introduced CoM-polynomial and numerous degree-based topological coindices for several antiviral medicines such as lopinavir, ritonavir remdesivir, hydroxychloroquine, chloroquine, theaflavin, thalidomide, and arbidol which were studied using the CoM-polynomial approach. In the QSPR model, the linear regression approach is used to analyze the relationships between physicochemical properties and topological coindices. The findings show that the topological coindices under investigation have a substantial relationship with the physicochemical properties of possible antiviral medicines in question. As a result, topological coindices may be effective tools for studying antiviral drugs in the future for QSPR analyses.
Highlights
COVID-19 is a disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which is a positive single-stranded RNA virus containing proteins that belong to the beta-coronavirus family
COVID-19 is still untreatable with effective antiviral treatments despite the availability of several vaccinations to lower its severity
Ritonavir, chloroquine, hydroxychloroquine, azithromycin, remdesivir, arbidol, favipiravir, theaflavin, thalidomide, ribavirin, and others are among the medications used to combat the pandemic [5]
Summary
SARS-CoV-2 is a new strain of coronavirus family that has never been previously detected in humans. is has grown into a huge public health issue that has affected people all around the world. A molecular descriptor (or topological index) is a numerical value that describes a compound’s molecular structure and has been successfully employed in many QSPR/QSAR investigations to represent several physicochemical attributes. We introduced CoMpolynomial and numerous degree-based topological coindices for several antiviral medicines such as lopinavir, ritonavir remdesivir, hydroxychloroquine, chloroquine, theaflavin, thalidomide, and arbidol which were studied using the CoM-polynomial approach. In the QSPR model, the linear regression approach is used to analyze the relationships between physicochemical properties and topological coindices. E findings show that the topological coindices under investigation have a substantial relationship with the physicochemical properties of possible antiviral medicines in question. Topological coindices may be effective tools for studying antiviral drugs in the future for QSPR analyses
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