Topological Coindices and Quantitative Structure-Property Analysis of Antiviral Drugs Investigated in the Treatment of COVID-19

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 drug...

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Bibliographic Details
Published inJournal of chemistry Vol. 2022; pp. 1 - 15
Main Authors Kirmani, Syed Ajaz K., Ali, Parvez, Ahmad, Jawed
Format Journal Article
LanguageEnglish
Published New York Hindawi 04.03.2022
John Wiley & Sons, Inc
Hindawi Limited
Subjects
Analysis
Apexes
Chemical compounds
Coronaviruses
COVID-19
Drugs
Health aspects
Investigations
Molecular structure
Pneumonia
Polynomials
Public health
Regression models
Severe acute respiratory syndrome coronavirus 2
Thalidomide
Topology
Viral diseases
Croatia
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Summary: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.
ISSN:2090-9063
2090-9071
DOI:10.1155/2022/3036655