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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Alexandru Ioan Cuza University of Iasi
2024-12-01
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| Series: | Scientific Annals of Computer Science |
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| 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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| author | Shibsankar Das Modhuleena Mandal |
| author_facet | Shibsankar Das Modhuleena Mandal |
| author_sort | Shibsankar Das |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-2da5ff7dd8b346eabe75b1e0cb16cfe6 |
| institution | OA Journals |
| issn | 1843-8121 2248-2695 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Alexandru Ioan Cuza University of Iasi |
| record_format | Article |
| series | Scientific Annals of Computer Science |
| spelling | doaj-art-2da5ff7dd8b346eabe75b1e0cb16cfe62025-08-20T02:21:17ZengAlexandru Ioan Cuza University of IasiScientific Annals of Computer Science1843-81212248-26952024-12-01XXXIV211313810.47743/SACS.2024.2.113Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug NirmatrelvirShibsankar Das0Modhuleena Mandal1Department of Mathematics, Institute of Science, Banaras Hindu University, Varanasi - 221005, Uttar Pradesh, IndiaDepartment of Food Technology & Bio-Chemical Engineering, Jadavpur University, Kolkata - 700032, West Bengal, IndiaThe 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.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/covid-19sars-cov-2degree-dependent topological indexm-polynomialunii-7r9a5p7h32pf-07321332nirmatrelvir |
| spellingShingle | Shibsankar Das Modhuleena Mandal Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir Scientific Annals of Computer Science covid-19 sars-cov-2 degree-dependent topological index m-polynomial unii-7r9a5p7h32 pf-07321332 nirmatrelvir |
| title | Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir |
| title_full | Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir |
| title_fullStr | Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir |
| title_full_unstemmed | Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir |
| title_short | Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir |
| title_sort | deriving m polynomial based topological descriptors of oral antiviral clinical drug nirmatrelvir |
| topic | covid-19 sars-cov-2 degree-dependent topological index m-polynomial unii-7r9a5p7h32 pf-07321332 nirmatrelvir |
| url | 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/ |
| work_keys_str_mv | AT shibsankardas derivingmpolynomialbasedtopologicaldescriptorsoforalantiviralclinicaldrugnirmatrelvir AT modhuleenamandal derivingmpolynomialbasedtopologicaldescriptorsoforalantiviralclinicaldrugnirmatrelvir |