Drug repurposing against SARS-CoV-2 using computational approaches

Sumit Kumar; Svitlana Kovalenko; Shakshi Bhardwaj; Aaftaab Sethi; Nikolay Yu Gorobets; Sergey M Desenko; Poonam; Brijesh Rathi

doi:10.1016/j.drudis.2022.02.004

Drug repurposing against SARS-CoV-2 using computational approaches

Drug Discov Today. 2022 Jul;27(7):2015-2027. doi: 10.1016/j.drudis.2022.02.004. Epub 2022 Feb 10.

Authors

Sumit Kumar¹, Svitlana Kovalenko², Shakshi Bhardwaj³, Aaftaab Sethi³, Nikolay Yu Gorobets⁴, Sergey M Desenko², Poonam⁵, Brijesh Rathi⁶

Affiliations

¹ Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India.
² Department of Organic and Bioorganic Chemistry, State Scientific Institution 'Institute for Single Crystals', National Academy of Sciences of Ukraine, Nauky Ave. 60, Kharkiv 61001, Ukraine.
³ Laboratory for Translational Chemistry and Drug Discovery, Department of Chemistry, Hansraj College, University of Delhi, India.
⁴ Department of Organic and Bioorganic Chemistry, State Scientific Institution 'Institute for Single Crystals', National Academy of Sciences of Ukraine, Nauky Ave. 60, Kharkiv 61001, Ukraine. Electronic address: nikolay.gorobets@gmail.com.
⁵ Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India. Electronic address: poonam.chemistry@mirandahouse.ac.in.
⁶ Laboratory for Translational Chemistry and Drug Discovery, Department of Chemistry, Hansraj College, University of Delhi, India. Electronic address: brijeshrathi@hrc.du.ac.in.

Abstract

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic has generated a critical need for treatments to reduce morbidity and mortality associated with this disease. However, traditional drug development takes many years, which is not practical solution given the current pandemic. Therefore, a viable option is to repurpose existing drugs. The structural data of several proteins vital for the virus became available shortly after the start of the pandemic. In this review, we discuss the importance of these targets and their available potential inhibitors predicted by the computational approaches. Among the hits identified by computational approaches, 35 candidates were suggested for further evaluation, among which ten drugs are in clinical trials (Phase III and IV) for treating Coronavirus 2019 (COVID-19).

Keywords: COVID-19; Computational approaches; Drug repurposing; Molecular docking; SARS-CoV-2.

Publication types

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

MeSH terms

Antiviral Agents / chemistry
Antiviral Agents / pharmacology
Antiviral Agents / therapeutic use
COVID-19 Drug Treatment*
Drug Repositioning
Humans
Molecular Docking Simulation
SARS-CoV-2*

Substances

Antiviral Agents