DEGREE-BASED TOPOLOGICAL INDICES AND QSPR MODELING OF SELECTED COVID-19 CANDIDATE DRUGS

Abstract

This research have considered structural and physicochemical significance of various degree-based topological indices for Remdesivir, Chloroquine, Hydroxychloroquine, Theaflavin, Ritonavir, and Arbidol, both antiviral and COVID-19 related, candidate drugs. Edge structures of the compounds were created and then analyzed using edge partitioning for vertex degrees of these compounds. Six different indices based on the degrees were considered: the Quadratic-Contraharmonic Index, the Contraharmonic-Quadratic Index, Geometric Quadratic Index, Quadratic Geometric Index, Arithmetic-Contraharmonic Index, and Contraharmonic-Arithmetic Index. In the calculated values, Ritonavir gives highest values in all values which means that it is more structurally complex and has more important molecular descriptors associated with its structure and more important, Remdesivir and Theaflavin were the next highest values. Arbidol yielded moderate index values whereas, Chloroquine and Hydroxychloroquine yielded comparatively lower index values. The predictive value of these descriptors was tested by correlating the topological indices with physicochemical properties such as boiling point, enthalpy of vaporization, flash point, molar refractivity, polar surface area, polarizability, surface tension and molar volume. The correlation analysis showed very high positive correlation between the proposed indices and several properties especially the boiling point, enthalpy of vaporization, polar surface area, molar refractivity and polarizability. There were weaker correlations between surface tension and moderate ones for molar volume. Such results indicate that the chosen topological indices could be helpful mathematical descriptors for the calculation of a set of important physicochemical properties for antiviral drugs, and as input for the computational screening process.