Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application

Abstract

The purpose of this analysis is to establish a quantitative structure–property relationship (QSPR) between eV and ve-degree based topological descriptors and measured physicochemical parameters of phytochemicals screened against SARS-CoV-2 3CLpro. A computer-based algorithm is developed to compute the eV and ve-degree based topological indices for the considered graphs. Our study revealed that the eV-degree based Zagreb index Mev and ve-degree based first beta Zagreb index M1βve are two important topological indices that can be useful in the prediction of molecular weight and the topological polar surface area of phytochemicals. Applications to certain anticancer drug (Camptothecin-Polymer Conjugate IT-101) are presented at the end.