SACS | Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir

Published in Volume XXXIV, Issue 2, 2024, pages 113-138, doi: 10.47743/SACS.2024.2.113

Authors: S. Das, M. Mandal

Abstract

The novel human coronavirus known as SARS-CoV-2 poses a serious risk to human health. Regretfully, the US Food and Drug Adminis- tration (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 M^pro 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, biolog- ical 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 deriv- ing 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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Bibtex

@article{sacscuza:das2024dmbtdoacdn,
  title={Deriving M-polynomial Based Topological Descriptors of Oral Antiviral Clinical Drug Nirmatrelvir},
  author={S. Das, M. Mandal},
  journal={Scientific Annals of Computer Science},
  volume={34},
  number={2},
  organization={Alexandru Ioan Cuza University, Ia\c si, Rom\^ania},
  year={2024},
  pages={113-138},
  publisher={Alexandru Ioan Cuza University Press, Ia\c si},
  doi={10.47743/SACS.2024.2.113}
}