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SARS-CoV-2-PLpro-NPinhibitors-V1.pdf (1.07 MB)

Natural Product Compounds in Alpinia officinarum and Ginger are Potent SARS-CoV-2 Papain-like Protease Inhibitors

preprint
submitted on 04.04.2020 and posted on 06.04.2020 by Dibakar Goswami, Mukesh Kumar, Sunil K. Ghosh, Amit Das
SARS-CoV-2 or COVID-19 has caused more than 10,00,000 infections and ~55,000 deaths worldwide spanning over 203 countries, and the numbers are exponentially increasing. Due to urgent need of treating the SARS infection, many approved, pre-clinical, anti-viral, anti-malarial and anti-SARS drugs are being administered to patients. SARS-CoV-2 papain-like protease (PLpro) has a protease domain which cleaves the viral polyproteins a/b, necessary for its survival and replication, and is one of the drug target against SARS-CoV-2. 3D structures of SARS-CoV-2 PLpro were built by homology modelling. Two models having partially open and closed conformations were used in our study. Virtual screening of natural product compounds was performed. We prepared an in house library of compounds found in rhizomes, Alpinia officinarum, ginger and curcuma, and docked them into the solvent accessible S3-S4 pocket of PLpro. Eight compounds from Alpinia officinarum and ginger bind with high in silico affinity to closed PLpro conformer, and hence are potential SARS-CoV-2 PLpro inhibitors. Our study reveal new lead compounds targeting SARS-CoV-2. Further structure based modifications or extract formulations of these compounds can lead to highly potent inhibitors to treat SARS-CoV-2 infections.

Funding

National Facility for Structural Biology and Department of Atomic Energy, Government of India

History

Email Address of Submitting Author

amitd453@gmail.com

Institution

Bhabha Atomic Research Centre

Country

India

ORCID For Submitting Author

0000-0002-7968-3574

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Version 1.0

Exports