COVID-19: CADD to the rescue

Graphical abstract

Highlights

• •

  Novel potential inhibitors against SAR-CoV-2 were identified using virtual screening.

• •

  Consensus scoring combined two virtual screening techniques.

• •

  Through consensus scoring, three compounds emerged as hits.

• •

  ADMET and physicochemical properties were predicted for selected compounds.

• •

  The mode of action of the selected compounds were studied via molecular interaction.

Abstract

The recent outbreak of the deadly COVID-19 disease, being caused by the novel coronavirus (SARS-CoV-2), has put the world on red alert as it keeps spreading and recording more fatalities. Research efforts are being carried out to curtail the disease from spreading as it has been declared as of global health emergency. Hence, there is an exigent need to identify and design drugs that are capable of curing the infection and hinder its continual spread across the globe. Herein, a computer-aided drug design tool known as the virtual screening method was used to screen a database of 44 million compounds to find compounds that have the potential to inhibit the surface glycoprotein responsible for virus entry and binding. The consensus scoring approach selected three compounds with promising physicochemical properties and favorable molecular interactions with the target protein. These selected compounds can undergo lead optimization to be further developed as drugs that can be used in treating the COVID-19 disease.