Quantitative Structure Property Analysis of Anti-Covid-19 Drugs

2020/08/06 by Sunilkumar M. Hosamani, Hosamani, Sunilkumar M.
Chemistry · Computer Science · Pharmacology, Toxicology and Pharmaceutics · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #Pharmacological Effects of Natural Compounds #Synthesis and biological activity

paper · pdf · doi:10.48550/arxiv.2008.07350

openalex publication_date 2020/08/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Inspired by recent work on anti-covid-19 drugs \cite2 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 M₁, second Zagreb index M₂, Randi\acutec 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 (M₁) are two important parameters to predict the molecular weight and the topological polar surface area of phytochemicals respectively.

Citations

• Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons
• Topological indices based on topological distances in molecular graphs
• A Novel Coronavirus from Patients with Pneumonia in China, 2019
• A new coronavirus associated with human respiratory disease in China

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