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In Silico Guided Drug Repurposing to Combat SARS-CoV-2 by Targeting Mpro, the Key Virus Specific Protease

preprint
submitted on 25.03.2020 and posted on 26.03.2020 by Ruchi Rani, Ankur Singh, Akshay Pareek, Shailly Tomar

The reemergence of SARS-CoV named, as SARS-CoV-2 has been highly infectious and able to infect a large population around the globe. The World Health Organization (WHO) has declared this SARS-CoV-2 associated Coronavirus Disease 2019 (COVID-19) as pandemic. SARS-CoV-2 genome is translated into polyproteins and has been processed by its protease enzymes. 3CLprotease is named as main protease (Mpro) enzyme which cleaves nsp4-nsp16. This crucial role of Mpro makes this enzyme a prime and promising antiviral target. The drug repurposing is a fast alternative method than the discovery of novel antiviral molecules. We have used high-throughput virtual screening approach to examine FDA approved LOPAC1280 library against Mpro. Primary screening have identified few potential drug molecule for the target among which 10 molecules were studied further. Molecular docking of selected molecules was done to detailed study about their binding energy and binding modes. Positively, Etoposide, BMS_195614, KT185, Idarubicin and WIN_62577 were found interacting with substrate binding pocket of Mpro with higher binding energy. These molecules are being advanced by our group for in vitro and in vivo testing to study the efficacy of identified drugs. As per our understanding, these molecules have the potential to efficiently interrupt the viral life cycle and may reduce or eliminate the expeditious outspreading of SARS-CoV-2.

History

Email Address of Submitting Author

shailfbt@iitr.ac.in

Institution

Indian Institute of Technology, Roorkee

Country

India

ORCID For Submitting Author

0000-0002-1730-003X

Declaration of Conflict of Interest

None

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