On topological indices of Molnupiravir and its QSPR modelling with some other antiviral drugs to treat COVID-19 patients

The global pandemic caused by the novel virus SARS-CoV-2 (Severe Acute Respiratory Syndrome CoronaVirus 2), also known as COVID-19, is now a serious public health concern that has affected people worldwide. The condition has become worse due to a lack of adequate treatment. To combat the pandemic, several drugs are being investigated. A topological index (or molecular descriptor) is a numerical parameter that correlates the molecular structure of a chemical compound to its various physico-chemical properties and plays a significant role in the development of QSPR/QSAR (quantitative structure-property relationship/quantitative structure-activity relationship) models. In this study, we evaluate the degree-based topological indices (namely, the Nirmala index, first and second inverse Nirmala indices, geometric-quadratic and quadratic-geometric indices) of nine antiviral drugs (namely, Molnupiravir, Remdesivir, Chloroquine, Ritonavir, Theaflavin, Arbidol, Hydroxychloroquine, Thalidomide and Lopinavir) used in the remedy of COVID-19 patients, with the help of their respective M-polynomials. Also, we calculate the neighborhood degree sum-based indices of Molnupiravir by using its neighborhood M-polynomial (that is, NM-polynomial). In addition, we execute the correlation analysis among the topological indices and physico-chemical properties of these antiviral drugs. Furthermore, we demonstrate the QSPR models for strong correlation through the linear, quadratic and cubic regression analysis to appraise the effectiveness of the topological indices. And, the squared correlation coefficients obtained from the performed curvilinear regression models are compared with those acquired in the previous studies. The obtained topological indices and established QSPR models which may be helpful to predict the pharmacokinetic properties of these antiviral drugs and in the discovery of new drugs related to the medication for the COVID-19 pandemic.