Abstract

VIRTUAL SCREENING OF NATURAL QUININE COMPOUNDS AS SARS-CoV-2 INHIBITORS: HITS IDENTIFICATION APPROACH

Aparna Mandley*, Rajni Shah and Saransh Shrivastava

ABSTRACT

Life threatening COVID-19 originates from Wuhan, China in December 2019 has affected approximately 216 countries till date. Absence of efficacious drugs or vaccines to combat SARS-CoV-2 has further worsened the situation. Therefore, the development of effective and affordable therapeutic against COVID-19 has boost up the research. This study was conducted to appraise the efficacy of naturally occurring quinine derivatives against SARS- CoV-2 by using molecular docking study. Molecular docking studies were performed using Molegro Virtual Docker 6.0 to estimate the inhibition potential of these compounds. 189 quinine compounds were docked against PDB: 2J97 (1.75 Å), retrieved from RCSB PDB. Out of which 5 compounds: quinine dihydrobromide trihydrate, quinine glucuronide, quinine bisulphate, quinine sulphate, and quinine have found to be promising candidate when compared with hydroxychloroquine on the basis of virtual screening based molecular docking. So this study will help researchers in exploring advanced experimental research to evaluate the potential of these compounds to treat COVID-19.

Keywords: COVID-19, SARS-CoV-2, Molecular docking, Quinine compounds.