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

Abstract

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.

Keywords

• covid-19
• sars-cov-2
• degree-dependent topological index
• m-polynomial
• unii-7r9a5p7h32
• pf-07321332
• nirmatrelvir