Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir
The novel human coronavirus known as SARS-CoV-2 poses a serious risk to human health. Regretfully, the US Food and Drug Administration (FDA) has approved very few oral antiviral medications for the treatment of COVID-19 patients. In the current study, we have explored the topological characterizatio...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Alexandru Ioan Cuza University of Iasi
2024-12-01
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| Series: | Scientific Annals of Computer Science |
| Subjects: | |
| Online Access: | https://publications.info.uaic.ro/scientific-annals-of-computer-science/sacs-volumes/xxxiv-2/deriving-m-polynomial-based-topological-descriptors-of-oral-antiviral-clinical-drug-nirmatrelvir/ |
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| Summary: | The novel human coronavirus known as SARS-CoV-2 poses a serious risk to human health. Regretfully, the US Food and Drug Administration (FDA) has approved very few oral antiviral medications for the treatment of COVID-19 patients. In the current study, we have explored the topological characterization of the orally bio-available SARS Mpro inhibitor nirmatrelvir which in combination with ritonavir (under the brand name Paxlovid) is recently approved for emergency use authorization by FDA. Topological indices are a useful tool in chemical graph theory to determine the diverse pharmaceutical, biological and physico-chemical properties of a molecule. In this study, we ascertain several well-known degree-dependent topological indices for the medication nirmatrelvir directly using their common definitions in mathematics and alternatively by utilising M-polynomial after deriving M-polynomial of nirmatrelvir. In addition, we plot the obtained topological indices and the M-polynomial to comprehend the geometric behaviour of them. The outcomes can aid in the investigation of the physical characteristics of the recently created medications utilised to treat COVID-19. |
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| ISSN: | 1843-8121 2248-2695 |