QSPR Analysis of Some Drug Candidates Investigated for COVID-19 via New Topological Coindices

Abstract

The COVID-19 outbreak has appeared as a matchless global threat against all humanity. Even the most developed countries have been shocked by the adversities of the COVID-19 pandemic affecting social life, especially human health. All over the world, researchers still have been studying to develop new medicines the combat outbreak. A topological index can be thought of as the conversion of a chemical structure to a real number. Topological indices are often used to provide information about the physicochemical properties and biological properties of molecules. Topological coindices are the numeric values, obtained by the complement graph of a molecular structure, which is used in Quantitative Structure Property/Activity Relationship (QSPR/QSAR) studies to evaluate the physicochemical and biological properties of compounds. In this study, we construct some new topological coindices and define the concept of CoNM -polynomial. Owing to these polynomials we pass the difficulty of calculating the topological coindices. The computing process is done for the molecular graph structure of fixed analogs of Lopinavir, Favipiravir and Ritonavir. Afterward, obtained values are evaluated in QSPR modeling via linear and quadratic regression analysis to examine some physicochemical properties of the analog medicines such as enthalpy of vaporization (E), flash point (FP), molar refractivity (MR), polarizability (P), surface tension (T), molar volume (MV).