Quantitative Structure Property Analysis of Anti-Covid-19 Drugs

TL;DR

This study explores the quantitative-structure property relationships of phytochemicals with anti-Covid-19 activity, identifying key topological indices that predict molecular weight and surface area.

Contribution

It introduces a novel analysis linking specific topological indices to molecular properties of phytochemicals against SARS-CoV-2.

Findings

SCI predicts molecular weight of phytochemicals

M1 predicts topological polar surface area

Topological indices are useful for drug property prediction

Abstract

Inspired by recent work on anti-covid-19 drugs \cite{2} here we study the Quantitative-structure property relationships(QSPR) of phytochemicals screened against SARS-CoV-2 $3CL^{pro}$ with the help of topological indices like the first Zagreb index $M_{1}$, second Zagreb index $M_{2}$, Randi$\acute{c}$ index $R$, Balban index $J$ and sum-connectivity index $SCI(G)$. Our study has raveled that the sum-connectivity index $(SCI)$ and the first Zagreb index $(M_{1})$ are two important parameters to predict the molecular weight and the topological polar surface area of phytochemicals respectively.