COVID-19: CADD to the rescue

Abdulmujeeb T Onawole; Kazeem O Sulaiman; Temitope U Kolapo; Fatimo O Akinde; Rukayat O Adegoke

doi:10.1016/j.virusres.2020.198022

COVID-19: CADD to the rescue

Virus Res. 2020 Aug:285:198022. doi: 10.1016/j.virusres.2020.198022. Epub 2020 May 15.

Authors

Abdulmujeeb T Onawole¹, Kazeem O Sulaiman², Temitope U Kolapo³, Fatimo O Akinde⁴, Rukayat O Adegoke⁵

Affiliations

¹ Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran, 31261 Saudi Arabia.
² Department of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, Saskatchewan S7N 5C9, Canada. Electronic address: kosulaiman2008@yahoo.com.
³ Department of Veterinary Parasitology and Entomology, University of Ilorin,P.M.B. 1515, Ilorin, Nigeria; Department of Veterinary Microbiology, University of Saskatchewan, 52 Campus Drive, Saskatoon, Saskatchewan S7N 5B4, Canada.
⁴ School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, Liaoning, China.
⁵ Department of Pure and Applied Biology, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Nigeria.

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.

Keywords: CADD; COVID-19; Coronavirus; SARS-CoV-2; Virtual screening; Zoonotic diseases.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Antiviral Agents / chemistry*
Antiviral Agents / metabolism
Antiviral Agents / pharmacology*
Antiviral Agents / toxicity
Betacoronavirus / drug effects*
Betacoronavirus / physiology
COVID-19
COVID-19 Drug Treatment
Coronavirus Infections / drug therapy*
Drug Design*
Drug Evaluation, Preclinical / methods
Humans
Ligands
Machine Learning
Models, Molecular
Molecular Docking Simulation
Pandemics
Pneumonia, Viral / drug therapy*
Protein Binding
Protein Structure, Tertiary
SARS-CoV-2
Spike Glycoprotein, Coronavirus / antagonists & inhibitors*
Spike Glycoprotein, Coronavirus / chemistry
Spike Glycoprotein, Coronavirus / metabolism
Virus Internalization / drug effects

Substances

Antiviral Agents
Ligands
Spike Glycoprotein, Coronavirus
spike protein, SARS-CoV-2