In Silico Determination of Potential Vaccine and Drug Targets for SARS-CoV-2

Abstract

In December 2019, a deadly disease caused by SARS-CoV-2 appeared in, China. The disease, spread globally and was declared a global pandemic by the WHO. Covid-19 is responsible for more than 403 million confirmed cases and 5.78 million deaths. The worldwide scientific community released the complete genome sequences.

Objective

A new drug takes at least a year to develop. Thus, it is necessary to treat the disease with FDA-approved medications. This study aimed at creating a docking-based screening of a library made up of accepted compounds using QMDS of a library constructed from approved drugs and compounds from clinical trials, against SARS-CoV-2 papain-like Protease. The rational selection of these drugs was made by testing their ability to inhibit any COVID-19 proteins essential for the viral life-cycle.

Results

The homology model of the proteins was built based on the SARS-CoV structure and the drugs docked in S3/S4 pockets of the active site of the enzyme. Fifteen FDA-approved drugs, including Dalfampidrine, Chloroquine and Formoterol, bind the target enzyme with significant affinity and good geometry, implying that they could be used to treat the virus. We believe that these findings will aid in the development of rational anti-COVID-19 drugs.